NP-MRD: Showing NP-Card for pentacosane-6,10,16,20-tetrone (NP0265675)

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Record Information

Version

2.0

Created at

2022-09-08 09:44:53 UTC

Updated at

2022-09-08 09:44:53 UTC

NP-MRD ID

NP0265675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentacosane-6,10,16,20-tetrone

Description

Pentacosane-6,10,16,20-tetrone 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. pentacosane-6,10,16,20-tetrone is found in Trifolium pratense. Based on a literature review very few articles have been published on pentacosane-6,10,16,20-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211442D          

 29 28  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   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  2  0  0  0  0
  6  8  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 73 72  0  0  0  0  0  0  0  0999 V2000
   11.9463   -0.3947   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   -0.6091   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5768    0.1110   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2210   -0.4724    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    0.2970    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    0.1484    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5656   -0.9852   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.3254   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.9898   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.1246   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.7217    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    1.8026    0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -0.0227    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    0.4210    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.3705    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -0.1430    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.2364    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    1.3339    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    2.3867    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2538    0.2085   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1723   -0.6443    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3387    0.1942    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2718   -0.5837    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7819   -1.3691    2.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7252   -0.4869    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2439   -0.0343    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8531   -0.9421   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3612   -0.4795   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8817   -0.4193   -2.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9052   -0.1814   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6989    0.4880    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0119   -1.2694    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0817   -0.2099   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -1.6842   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -0.0624   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    1.1901   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0438   -0.3806    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9826   -1.5538    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    1.3539    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -0.1082    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.9334    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    2.0183   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.9625   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550    0.5114   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.8772   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   -0.0775   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    0.0954    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -1.1250    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.5028    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    0.1114   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -1.4615    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.3153    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.8084    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -0.4846   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    1.5155    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498    2.0348    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    0.7100   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -0.3667   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -1.0981    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -1.5276   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8560    0.9976    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7967    0.7405    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0936    0.2516    2.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1710   -1.4757    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8270    0.9759    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3706   -0.0244    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7664   -1.1575   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3438   -1.9439   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8996    0.4833   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0984   -1.3007   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1730   -1.2767   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3563   -0.4724   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1441    0.5250   -1.5349 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
M  END


  Mrv1652309082211442D          

 29 28  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   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  2  0  0  0  0
  6  8  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)CCCC(=O)CCCCCC(=O)CCCC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H44O4/c1-3-5-8-14-22(26)18-12-20-24(28)16-10-7-11-17-25(29)21-13-19-23(27)15-9-6-4-2/h3-21H2,1-2H3

> <INCHI_KEY>
PAJGQOXXDXBKCI-UHFFFAOYSA-N

> <FORMULA>
C25H44O4

> <MOLECULAR_WEIGHT>
408.623

> <EXACT_MASS>
408.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.539391176125434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosane-6,10,16,20-tetrone

> <JCHEM_LOGP>
6.861071626333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.45578431877406

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745155751365007

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
119.39279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pentacosane-6,10,16,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      30.745  13.130   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      36.079  13.130   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      44.082  13.130   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      49.416  13.130   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₄O₄

Average Mass

408.6230 Da

Monoisotopic Mass

408.32396 Da

IUPAC Name

pentacosane-6,10,16,20-tetrone

Traditional Name

pentacosane-6,10,16,20-tetrone

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)CCCC(=O)CCCCCC(=O)CCCC(=O)CCCCC

InChI Identifier

InChI=1S/C25H44O4/c1-3-5-8-14-22(26)18-12-20-24(28)16-10-7-11-17-25(29)21-13-19-23(27)15-9-6-4-2/h3-21H2,1-2H3

InChI Key

PAJGQOXXDXBKCI-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Trifolium pratense	LOTUS Database	35616633

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

Not Available

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	6.86	ChemAxon
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	119.39 m³·mol⁻¹	ChemAxon
Polarizability	51.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86023654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentacosane-6,10,16,20-tetrone (NP0265675)

MOL for NP0265675 (pentacosane-6,10,16,20-tetrone)

3D MOL for NP0265675 (pentacosane-6,10,16,20-tetrone)

3D SDF for NP0265675 (pentacosane-6,10,16,20-tetrone)

3D-SDF for NP0265675 (pentacosane-6,10,16,20-tetrone)

PDB for NP0265675 (pentacosane-6,10,16,20-tetrone)

3D PDB for NP0265675 (pentacosane-6,10,16,20-tetrone)

SMILES for NP0265675 (pentacosane-6,10,16,20-tetrone)

INCHI for NP0265675 (pentacosane-6,10,16,20-tetrone)

Structure for NP0265675 (pentacosane-6,10,16,20-tetrone)

3D Structure for NP0265675 (pentacosane-6,10,16,20-tetrone)