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Showing metabocard for 1-Acetyl-2-methylcyclopentene (HMDB0061832)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:29 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061832
Secondary Accession Numbers
  • HMDB61832
Metabolite Identification
Common Name1-Acetyl-2-methylcyclopentene
Description1-Acetyl-2-methylcyclopentene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
Structure
Data?1563866236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061832 (1-Acetyl-2-methylcyclopentene)


  Mrv0541 10081412312D          

 14 14  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

HMDB0061832
     RDKit          3D
1-Acetyl-2-methylcyclopentene
 38 38  0  0  0  0  0  0  0  0999 V2000
    2.9992    1.4773   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.4201   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.4615    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.0791    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2642   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6772    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -3.0828    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7284    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.0741    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.6888    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.6020   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1731   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.0916    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.0716   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.1631   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7015   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.4160   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.7660    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.0364   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0470    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.0189   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.1147   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6650    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -3.6016   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.0163   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -3.6144    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.9806   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7305    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -1.5779    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.1703    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.9068    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1266   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.8643   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.3264    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.5798   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4123    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.1006   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    2.0920    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END
Download

3D SDF for HMDB0061832 (1-Acetyl-2-methylcyclopentene)


  Mrv0541 10081412312D          

 14 14  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(CC(C1C)C(C)=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24/c1-9(2)13-7-11(5)12(6)14(8-13)10(3)4/h11-14H,1,3,7-8H2,2,4-6H3

> <INCHI_KEY>
PLHCNOGRIXPXHK-UHFFFAOYSA-N

> <FORMULA>
C14H24

> <MOLECULAR_WEIGHT>
192.3404

> <EXACT_MASS>
192.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.085748312884355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.583372276

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
63.6546

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

HMDB0061832
     RDKit          3D
1-Acetyl-2-methylcyclopentene
 38 38  0  0  0  0  0  0  0  0999 V2000
    2.9992    1.4773   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.4201   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.4615    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    0.0791    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2642   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -1.6772    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -3.0828    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -0.7284    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.0741    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.6888    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.6020   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.1731   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    3.0916    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    1.0716   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    2.1631   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    1.7015   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.4160   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -0.7660    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.0364   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.0470    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.0189   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -1.1147   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.6650    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -3.6016   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -3.0163   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -3.6144    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -0.9806   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7305    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -1.5779    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.1703    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    0.9068    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    0.1266   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    1.8643   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    3.3264    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.5798   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4123    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282    1.1006   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683    2.0920    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  3
 11 13  1  0
 10 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END
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PDB for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   12                                                            
CONECT    7   11   13                                                       
CONECT    8   13   14                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    7   12                                                  
CONECT   12    6   11   14                                                  
CONECT   13    7    8    9                                                  
CONECT   14    8   10   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

COMPND    HMDB0061847
HETATM    1  C1  UNL     1       2.481  -1.909   1.431  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.365  -1.299   0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.576  -1.327  -0.650  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.129  -0.608  -0.184  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.469   0.802  -0.534  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.362   1.695  -0.061  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.457   3.102  -0.541  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.934   1.014  -0.530  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.061   1.974  -0.676  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.194  -0.035   0.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.247  -1.000   0.162  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.829  -0.984  -1.017  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.636  -2.023   1.175  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.105  -0.728   0.915  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.673  -1.940   2.139  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.390  -2.410   1.746  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.239  -1.364  -1.696  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.215  -0.442  -0.451  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.185  -2.235  -0.419  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.677  -1.151  -1.067  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.505   0.871  -1.648  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.469   1.124  -0.175  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.409   1.713   1.056  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.231   3.832   0.290  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.536   3.299  -0.789  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.206   3.344  -1.389  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.740   0.466  -1.484  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.974   1.545  -0.211  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.316   2.154  -1.744  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.790   2.915  -0.154  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.518   0.562   1.441  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.590  -1.718  -1.243  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.605  -0.276  -1.802  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.713  -3.036   0.728  1.00  0.00           H  
HETATM   35  H21 UNL     1      -1.897  -2.103   1.994  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.586  -1.680   1.631  1.00  0.00           H  
HETATM   37  H23 UNL     1      -0.115  -1.803   1.049  1.00  0.00           H  
HETATM   38  H24 UNL     1       0.477  -0.343   1.886  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5   14   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9   10   27
CONECT    9   28   29   30
CONECT   10   11   14   31
CONECT   11   12   12   13
CONECT   12   32   33
CONECT   13   34   35   36
CONECT   14   37   38
END
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SMILES for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

CC1CC(CC(C1C)C(C)=C)C(C)=C
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INCHI for HMDB0061832 (1-Acetyl-2-methylcyclopentene)

InChI=1S/C14H24/c1-9(2)13-7-11(5)12(6)14(8-13)10(3)4/h11-14H,1,3,7-8H2,2,4-6H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H24
Average Molecular Weight192.3404
Monoisotopic Molecular Weight192.187800768
IUPAC Name1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane
Traditional Name1,2-dimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane
CAS Registry NumberNot Available
SMILES
CC1CC(CC(C1C)C(C)=C)C(C)=C
InChI Identifier
InChI=1S/C14H24/c1-9(2)13-7-11(5)12(6)14(8-13)10(3)4/h11-14H,1,3,7-8H2,2,4-6H3
InChI KeyPLHCNOGRIXPXHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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 Solubility0.0075 g/LALOGPS
logP5ALOGPS
logP4.58ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.65 m³·mol⁻¹ChemAxon
Polarizability25.09 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]+145.90331661259
DarkChem[M-H]-142.29831661259
DeepCCS[M+H]+148.74730932474
DeepCCS[M-H]-146.38930932474
DeepCCS[M-2H]-181.4530932474
DeepCCS[M+Na]+156.98830932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+139.732859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-152.032859911
AllCCS[M+Na-2H]-153.032859911
AllCCS[M+HCOO]-154.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Acetyl-2-methylcyclopenteneCC1CC(CC(C1C)C(C)=C)C(C)=C1440.6Standard polar33892256
1-Acetyl-2-methylcyclopenteneCC1CC(CC(C1C)C(C)=C)C(C)=C1324.6Standard non polar33892256
1-Acetyl-2-methylcyclopenteneCC1CC(CC(C1C)C(C)=C)C(C)=C1323.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ba-4900000000-70af7c5149ecb5eead372017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Acetyl-2-methylcyclopentene 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 - 1-Acetyl-2-methylcyclopentene 10V, Positive-QTOFsplash10-0006-0900000000-18b7b0956cffc0bd000f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Positive-QTOFsplash10-0k97-4900000000-50a5bfd1bcbd8370396d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Positive-QTOFsplash10-066r-9100000000-8619b0b270737866860a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Negative-QTOFsplash10-0006-0900000000-9fbb9b9fa5a06dcaf8432017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Negative-QTOFsplash10-0006-0900000000-9b6dac0cc2dc8986b77d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Negative-QTOFsplash10-004l-0900000000-431ea0abe02c838a14342017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Positive-QTOFsplash10-0k96-0900000000-f418a0d3539656e77bd32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Positive-QTOFsplash10-0aos-5900000000-d1e2fd71f47023af22882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Positive-QTOFsplash10-00kf-9300000000-94c79bfbf65a1762a7842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 10V, Negative-QTOFsplash10-0006-0900000000-61a20a7959cff42f25782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 20V, Negative-QTOFsplash10-0006-0900000000-61a20a7959cff42f25782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Acetyl-2-methylcyclopentene 40V, Negative-QTOFsplash10-000i-0900000000-81512eb346b33566ca2f2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound572165
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. Wheeler JW, Evans SL, Blum MS, Torgerson RL: Cyclopentyl ketones: identification and function in Azteca ants. Science. 1975 Jan 24;187(4173):254-5. [PubMed:1111099 ]
  2. Reddy TJ, Rawal VH: Expeditious syntheses of (+/-)-5-oxosilphiperfol-6-ene and (+/-)-silphiperfol-6-ene. Org Lett. 2000 Aug 24;2(17):2711-2. [PubMed:10990434 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  5. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  6. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.