NP-MRD: Showing NP-Card for Pentadec-8-en-2-one (NP0006777)

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Record Information

Version

2.0

Created at

2020-12-09 03:42:37 UTC

Updated at

2021-07-15 16:55:46 UTC

NP-MRD ID

NP0006777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pentadec-8-en-2-one

Provided By

NPAtlas

Description

8Z-pentadecen-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 8Z-pentadecen-2-one is considered to be an oxygenated hydrocarbon. Pentadec-8-en-2-one is found in Flavobacterium. Based on a literature review very few articles have been published on 8z-pentadecen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118353D          

 44 43  0  0  0  0            999 V2000
   -4.5738    1.8126   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    1.1721   -0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5216    0.5854    0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4814   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7270   -1.0716    0.9249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8003   -2.1567    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434   -1.5429   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5441   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.1243    0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9957   -1.1173    1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9763   -0.5232    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9007    0.4783    0.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439    1.0142   -0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1878    1.7428   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.2076   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9395   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.0356   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.5323   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    2.4207   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    1.9313   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.3504   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0635    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.3501    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.2920   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.0364   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.4715    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.2550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.5860    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.9581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0657   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0729   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.7518    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.8702    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.3892    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.6803    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3791   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.1705   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2757    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0271    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.1232   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5893    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.2971   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.7229   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    2.8497   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.5738    1.8126   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    1.1721   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.5854    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4814   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.0716    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -2.1567    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.5429   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5441   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.1243    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1173    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5232    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    0.4783    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.0142   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.7428   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.2076   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9395   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.0356   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.5323   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    2.4207   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    1.9313   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.3504   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0635    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.3501    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.2920   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.0364   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.4715    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.2550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.5860    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.9581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0657   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0729   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.7518    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.8702    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.3892    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.6803    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3791   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.1705   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2757    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0271    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.1232   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5893    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.2971   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.7229   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    2.8497   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv1652306242118353D          

 44 43  0  0  0  0            999 V2000
   -4.5738    1.8126   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    1.1721   -0.6803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5216    0.5854    0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4814   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7270   -1.0716    0.9249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8003   -2.1567    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434   -1.5429   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5441   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.1243    0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9957   -1.1173    1.2851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9763   -0.5232    0.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9007    0.4783    0.9862 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8439    1.0142   -0.0507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1878    1.7428   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.2076   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9395   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.0356   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.5323   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    2.4207   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    1.9313   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.3504   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0635    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.3501    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.2920   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.0364   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.4715    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.2550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.5860    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.9581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0657   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0729   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.7518    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.8702    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.3892    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.6803    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3791   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.1705   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2757    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0271    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.1232   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5893    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.2971   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.7229   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    2.8497   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h8-9H,3-7,10-14H2,1-2H3/b9-8-

> <INCHI_KEY>
ZKFXKERVFKDOLF-HJWRWDBZSA-N

> <FORMULA>
C15H28O

> <MOLECULAR_WEIGHT>
224.388

> <EXACT_MASS>
224.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
29.22436805505979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-pentadec-8-en-2-one

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
5.335149313666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643445578788572

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866279306343

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.54929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-pentadec-8-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -4.5738    1.8126   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    1.1721   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.5854    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4814   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.0716    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -2.1567    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.5429   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5441   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.1243    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1173    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5232    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    0.4783    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.0142   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.7428   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.2076   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9395   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.0356   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.5323   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    2.4207   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    1.9313   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.3504   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0635    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.3501    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.2920   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.0364   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.4715    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.2550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.5860    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.9581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0657   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0729   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.7518    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.8702    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.3892    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.6803    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3791   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.1705   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2757    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0271    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.1232   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5893    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.2971   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.7229   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    2.8497   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.574   1.813  -1.772  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.391   1.172  -0.680  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.522   0.585   0.405  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.597  -0.481  -0.147  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.727  -1.072   0.925  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.800  -2.157   0.349  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.943  -1.543  -0.683  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.370  -1.544  -0.581  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.133  -2.124   0.513  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.996  -1.117   1.285  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.976  -0.523   0.340  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.901   0.478   0.986  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.844   1.014  -0.051  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.188   1.743  -1.149  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.073   2.208  -2.263  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.005   1.940  -1.126  0.00  0.00           O+0
HETATM   17  H   UNK     0      -4.059   1.036  -2.366  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.832   2.532  -1.319  0.00  0.00           H+0
HETATM   19  H   UNK     0      -5.269   2.421  -2.411  0.00  0.00           H+0
HETATM   20  H   UNK     0      -6.048   1.931  -0.200  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.980   0.350  -1.154  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.230   0.064   1.111  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.918   1.350   0.893  0.00  0.00           H+0
HETATM   24  H   UNK     0      -4.158  -1.292  -0.648  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.998   0.036  -0.938  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.356  -1.472   1.728  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.104  -0.255   1.341  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.264  -2.586   1.202  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.458  -2.958  -0.084  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.427  -1.066  -1.578  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.957  -1.073  -1.401  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.614  -2.752   1.234  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.854  -2.870   0.008  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.339  -0.389   1.779  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.506  -1.680   2.096  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.634  -1.379  -0.005  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.486  -0.171  -0.576  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.350   1.276   1.522  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.525  -0.027   1.756  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.363   0.123  -0.517  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.684   1.589   0.404  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.388   1.297  -2.834  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.941   2.723  -1.820  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.529   2.850  -2.965  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7   28   29                                             
CONECT    7    6    8   30                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   11   13   38   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   42   43   44                                             
CONECT   16   14                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

RDKit          3D

44 43  0  0  0  0  0  0  0  0999 V2000
   -4.5738    1.8126   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907    1.1721   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    0.5854    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -0.4814   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -1.0716    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -2.1567    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.5429   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5441   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.1243    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.1173    1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -0.5232    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    0.4783    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.0142   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.7428   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    2.2076   -2.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    1.9395   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.0356   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    2.5323   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    2.4207   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480    1.9313   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.3504   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.0635    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    1.3501    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1577   -1.2920   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    0.0364   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.4715    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.2550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -2.5860    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -2.9581   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0657   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.0729   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -2.7518    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.8702    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.3892    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.6803    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.3791   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -0.1705   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504    1.2757    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.0271    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.1232   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836    1.5893    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.2971   -2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.7229   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    2.8497   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O

Average Mass

224.3880 Da

Monoisotopic Mass

224.21402 Da

IUPAC Name

(8Z)-pentadec-8-en-2-one

Traditional Name

(8Z)-pentadec-8-en-2-one

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCC(C)=O

InChI Identifier

InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h8-9H,3-7,10-14H2,1-2H3/b9-8-

InChI Key

ZKFXKERVFKDOLF-HJWRWDBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Flavobacterium	NPAtlas	17191983

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000180 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.09	ALOGPS
logP	5.34	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	72.55 m³·mol⁻¹	ChemAxon
Polarizability	29.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004345

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25939238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12811248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pentadec-8-en-2-one (NP0006777)

MOL for NP0006777 (Pentadec-8-en-2-one)

3D MOL for NP0006777 (Pentadec-8-en-2-one)

3D SDF for NP0006777 (Pentadec-8-en-2-one)

3D-SDF for NP0006777 (Pentadec-8-en-2-one)

PDB for NP0006777 (Pentadec-8-en-2-one)

3D PDB for NP0006777 (Pentadec-8-en-2-one)

SMILES for NP0006777 (Pentadec-8-en-2-one)

INCHI for NP0006777 (Pentadec-8-en-2-one)

Structure for NP0006777 (Pentadec-8-en-2-one)

3D Structure for NP0006777 (Pentadec-8-en-2-one)