NP-MRD: Showing NP-Card for 8-pentadecanone (NP0216758)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 16:51:03 UTC

Updated at

2022-09-05 16:51:03 UTC

NP-MRD ID

NP0216758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-pentadecanone

Description

Heptyl ketone 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. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H). 8-pentadecanone is found in Terminalia chebula and Zanthoxylum zanthoxyloides. Heptyl ketone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

13162
  Mrv0541 12191221062D          

 46 45  0  0  0  0            999 V2000
    6.6515   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END

     RDKit          3D

 46 45  0  0  0  0  0  0  0  0999 V2000
    5.1309    1.5541   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    0.2995   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.8707   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -0.6465    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -1.7736    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.5792    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -0.2796    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -0.1877    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376   -0.1617   -0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -0.1181    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.0266   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.0367   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    1.2508   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9673    1.3303   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    0.1077    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0589    0.2720    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    2.2491   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.3494   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    1.9845    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    0.3213    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.2270   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535   -0.8616   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -1.8420   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.3486    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -0.6290    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -2.7055    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -1.8858   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171   -1.6575    2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -2.4546    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.1885    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    0.5455    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.0407    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.7646    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.9024   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.8982   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -0.9092   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    0.0503   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    2.1832   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.1618    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2511    2.2627    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626    1.4133   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -0.7974   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511   -0.0857    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5438   -0.7092    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3020    0.9702    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2874    0.7234   -0.6318 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  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
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
M  END

13162
  Mrv0541 12191221062D          

 46 45  0  0  0  0            999 V2000
    6.6515   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6096   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2672   -0.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9086    0.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216758

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
PQYGSSYFJIJDFK-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880775062110963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecan-8-one

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.953038152333332

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346983285909465

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.45859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-pentadecanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13162                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      12.416  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.751   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.085   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.418   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.752   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      17.031   1.887   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      15.803   1.887   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.029   1.887   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.801   1.887   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.135  -0.346   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.362  -0.346   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      14.470  -0.346   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      15.697  -0.346   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      17.137  -0.346   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      18.365  -0.346   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.468  -0.346   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.695  -0.346   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      11.696   1.887   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      10.469   1.887   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      14.363   1.887   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      13.136   1.887   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.361   1.887   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.134   1.887   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      19.698   1.887   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      18.471   1.887   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.800  -0.346   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.028  -0.346   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      19.805  -0.346   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      21.032  -0.346   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.557   1.982   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.253   1.632   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.603   0.328   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      22.229   0.328   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      22.579   1.632   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      21.275   1.982   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2    4    6   17   18                                             
CONECT    3    5    7   19   20                                             
CONECT    4    2    8   23   24                                             
CONECT    5    3    9   21   22                                             
CONECT    6    2   10   25   26                                             
CONECT    7    3   11   27   28                                             
CONECT    8    4   12   31   32                                             
CONECT    9    5   12   29   30                                             
CONECT   10    6   13   35   36                                             
CONECT   11    7   14   33   34                                             
CONECT   12    1    8    9                                                  
CONECT   13   10   15   39   40                                             
CONECT   14   11   16   37   38                                             
CONECT   15   13   44   45   46                                             
CONECT   16   14   41   42   43                                             
CONECT   17    2                                                            
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₃₀O

Average Mass

226.3981 Da

Monoisotopic Mass

226.22967 Da

IUPAC Name

pentadecan-8-one

Traditional Name

8-pentadecanone

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3

InChI Key

PQYGSSYFJIJDFK-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
Terminalia chebula	LOTUS Database	35616633
Zanthoxylum zanthoxyloides	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	6.1	ALOGPS
logP	5.95	ChemAxon
logS	-5.8	ALOGPS
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	12	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	30.88 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

HMDB0059813

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

13162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-pentadecanone (NP0216758)

MOL for NP0216758 (8-pentadecanone)

3D MOL for NP0216758 (8-pentadecanone)

3D SDF for NP0216758 (8-pentadecanone)

3D-SDF for NP0216758 (8-pentadecanone)

PDB for NP0216758 (8-pentadecanone)

3D PDB for NP0216758 (8-pentadecanone)

SMILES for NP0216758 (8-pentadecanone)

INCHI for NP0216758 (8-pentadecanone)

Structure for NP0216758 (8-pentadecanone)

3D Structure for NP0216758 (8-pentadecanone)