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Showing metabocard for (E)-2-(2-Octenyl)cyclopentanone (HMDB0038897)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:14:44 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038897
Secondary Accession Numbers
  • HMDB38897
Metabolite Identification
Common Name(E)-2-(2-Octenyl)cyclopentanone
Description(E)-2-(2-Octenyl)cyclopentanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety (E)-2-(2-Octenyl)cyclopentanone is a fatty, fruity, and green tasting compound. Based on a literature review very few articles have been published on (E)-2-(2-Octenyl)cyclopentanone.
Structure
Data?1677000406
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)


  Mrv0541 02241208162D          

 14 14  0  0  0  0            999 V2000
   -3.2697   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
M  END
Download

3D MOL for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

HMDB0038897
     RDKit          3D
(E)-2-(2-Octenyl)cyclopentanone
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.5907   -0.4159   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.0973   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.1881    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6952    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1617    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.4824    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.1827    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3552    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5628    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5670   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.2745   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.1178    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.0610    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.3252    2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.4645   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    0.2885   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.4163   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.5735   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0968   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.7624    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.9297    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.7481    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7260    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2594   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.1614    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.4866    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.1807    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.4048    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.3595    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.5584    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.1388   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5973   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3320   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.0205   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.5519    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.1808   -0.1152 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)


  Mrv0541 02241208162D          

 14 14  0  0  0  0            999 V2000
   -3.2697   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
M  END
> <DATABASE_ID>
HMDB0038897

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CC1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+

> <INCHI_KEY>
QHEUOYOHVATZEB-VOTSOKGWSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811126931740304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.336670876333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416816430123932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
61.54449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

HMDB0038897
     RDKit          3D
(E)-2-(2-Octenyl)cyclopentanone
 36 36  0  0  0  0  0  0  0  0999 V2000
   -5.5907   -0.4159   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.0973   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411    0.1881    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.6952    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.1617    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    0.4824    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -0.1827    1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.3552    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -0.5628    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5670   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.2745   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -0.1178    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -0.0610    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    0.3252    2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -0.4645   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    0.2885   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.4163   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.5735   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.0968   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -0.7624    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.9297    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    1.7481    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.7260    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -0.2594   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.1614    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.4866    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -1.1807    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    1.4048    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.3595    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.5584    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.1388   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5973   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.3320   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    0.0205   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.5519    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4637   -1.1808   -0.1152 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

PDB for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.103  -1.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.564  -1.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.089  -0.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.336   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.583  -0.490   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.336   1.952   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.755   0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.421  -0.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.087   0.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.247  -0.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.581   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.915  -0.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.249   0.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.583  -0.490   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

COMPND    HMDB0038897
HETATM    1  C1  UNL     1      -5.591  -0.416  -1.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.178   0.097  -0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.941   0.188   0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.557   0.695   0.772  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.461  -0.162   0.213  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.164   0.482   0.556  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.702  -0.183   1.287  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.021   0.355   1.689  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.086  -0.563   1.130  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.927  -0.567  -0.396  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.101   0.275  -0.895  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.180  -0.118   0.094  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.454  -0.061   1.380  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.909   0.325   2.427  1.00  0.00           O  
HETATM   15  H1  UNL     1      -5.731  -0.464  -2.346  1.00  0.00           H  
HETATM   16  H2  UNL     1      -6.348   0.288  -0.860  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.661  -1.416  -0.805  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.465  -0.573  -1.483  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.090   1.097  -1.431  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.163  -0.762   1.037  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.663   0.930   0.932  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.476   1.748   0.446  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.388   0.726   1.888  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.551  -0.259  -0.907  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.500  -1.161   0.649  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.071   1.487   0.212  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.446  -1.181   1.617  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.168   1.405   1.365  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.084   0.359   2.806  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.001  -1.558   1.562  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.963  -0.139  -0.700  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.096  -1.597  -0.770  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.824   1.332  -0.752  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.371   0.021  -1.933  1.00  0.00           H  
HETATM   35  H21 UNL     1       6.058   0.552   0.058  1.00  0.00           H  
HETATM   36  H22 UNL     1       5.464  -1.181  -0.115  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   13   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   14
END
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SMILES for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

CCCCC\C=C\CC1CCCC1=O
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INCHI for HMDB0038897 ((E)-2-(2-Octenyl)cyclopentanone)

InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FEMA 3889HMDB
Chemical FormulaC13H22O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
IUPAC Name2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one
Traditional Name2-[(2E)-oct-2-en-1-yl]cyclopentan-1-one
CAS Registry Number98314-98-8
SMILES
CCCCC\C=C\CC1CCCC1=O
InChI Identifier
InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+
InChI KeyQHEUOYOHVATZEB-VOTSOKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP4.67ALOGPS
logP4.34ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.54 m³·mol⁻¹ChemAxon
Polarizability24.81 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.07931661259
DarkChem[M-H]-146.48831661259
DeepCCS[M+H]+151.130932474
DeepCCS[M-H]-147.08630932474
DeepCCS[M-2H]-184.67430932474
DeepCCS[M+Na]+160.33830932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.432859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-155.132859911
AllCCS[M+Na-2H]-156.132859911
AllCCS[M+HCOO]-157.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-(2-Octenyl)cyclopentanoneCCCCC\C=C\CC1CCCC1=O1996.8Standard polar33892256
(E)-2-(2-Octenyl)cyclopentanoneCCCCC\C=C\CC1CCCC1=O1541.3Standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanoneCCCCC\C=C\CC1CCCC1=O1540.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #1CCCCC/C=C/CC1=C(O[Si](C)(C)C)CCC11679.7Semi standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #1CCCCC/C=C/CC1=C(O[Si](C)(C)C)CCC11696.8Standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #2CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C1631.7Semi standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TMS,isomer #2CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C1692.1Standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #1CCCCC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC11913.9Semi standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #1CCCCC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)CCC11863.4Standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #2CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C(C)(C)C1878.4Semi standard non polar33892256
(E)-2-(2-Octenyl)cyclopentanone,1TBDMS,isomer #2CCCCC/C=C/CC1CCC=C1O[Si](C)(C)C(C)(C)C1821.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-6900000000-a89f7b88d4b6079fa3142017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Positive-QTOFsplash10-0002-1900000000-ea9c8b67dffe6b35092c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Positive-QTOFsplash10-006t-7900000000-e6204d924a367f8b4be12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Positive-QTOFsplash10-052f-9200000000-b2dfdde8842190b4eff72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Negative-QTOFsplash10-0006-0900000000-5c6365df1cfceec604b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Negative-QTOFsplash10-0006-1900000000-a910a6aeef1a16636f6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Negative-QTOFsplash10-001l-9500000000-88b34e1475f7d193b9d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Positive-QTOFsplash10-0aor-9000000000-032add408e5f066940d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Positive-QTOFsplash10-0a4l-9000000000-022cf710729e82c220502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Positive-QTOFsplash10-0aou-9100000000-0904ad7913808ce4d19f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 10V, Negative-QTOFsplash10-0006-0900000000-f4ac9f2710ef63610b812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 20V, Negative-QTOFsplash10-0006-0900000000-623de834eefdae69dc7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-(2-Octenyl)cyclopentanone 40V, Negative-QTOFsplash10-00y1-9600000000-8dc6b2b47ee08c02ad682021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018360
KNApSAcK IDNot Available
Chemspider ID4519311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367848
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .