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Showing NP-Card for (S)-(-)-Perillic acid (NP0002858)

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Record Information
Version2.0
Created at2020-11-23 19:42:10 UTC
Updated at2021-08-12 19:52:21 UTC
NP-MRD IDNP0002858
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-(-)-Perillic acid
Provided ByBMRBBMRB logo
Description(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid 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. (S)-(-)-Perillic acid is found in Perilla frutescens and Spodoptera litura. Based on a literature review very few articles have been published on (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002858 ((S)-(-)-Perillic acid)


     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.4181   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    2.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    0.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -2.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -2.5599    0.0000 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  1
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  1
 11 24  1  0
 12 25  1  1
 12 26  1  0
M  END
Download

3D MOL for NP0002858 ((S)-(-)-Perillic acid)

NP0002858
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2671    1.1698    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.6469   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.1837   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.5187   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3475   -0.9056   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -1.4264   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.6500    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.1970    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -2.4321    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -0.3558    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.8138   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.0571    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.2719    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    1.5123    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.9584   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -0.6707   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.1023   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.1193   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.5676   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.0853   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.5108   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.0583    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.0994   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4050    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.1210    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.4423    1.4292 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0002858 ((S)-(-)-Perillic acid)


     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.4181   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    2.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -0.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -2.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    1.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    2.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -1.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    2.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771    0.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -2.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -2.5599    0.0000 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  1
  3 16  1  0
  3 17  1  0
  4 18  1  1
  5 19  1  1
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  1
 11 24  1  0
 12 25  1  1
 12 26  1  0
M  END
> <DATABASE_ID>
NP0002858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CCC(=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

> <INCHI_KEY>
CDSMSBUVCWHORP-MRVPVSSYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.297040156450826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
2.411505250666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.991443593247135

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.197500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0002858 ((S)-(-)-Perillic acid)

NP0002858
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.2671    1.1698    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    0.6469   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040    0.1837   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    0.5187   -0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3475   -0.9056   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092   -1.4264   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.6500    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.1970    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -2.4321    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488   -0.3558    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7191    0.8138   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.0571    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.2719    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    1.5123    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    0.9584   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -0.6707   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.1023   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    1.1193   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.5676   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -1.0853   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -2.5108   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   -0.0583    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.0994   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4050    0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.1210    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.4423    1.4292 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  6
  5 19  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

PDB for NP0002858 ((S)-(-)-Perillic acid)

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2    8                                                  
CONECT    8    3    4    7                                                  
CONECT    9    5    6   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for NP0002858 ((S)-(-)-Perillic acid)

COMPND    NP0002858
HETATM    1  C1  UNL     1      -2.267   1.170   1.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.038   0.647  -0.014  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.204   0.184  -0.850  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.647   0.519  -0.514  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.347  -0.906  -0.812  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.909  -1.426  -0.271  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.901  -0.650   0.112  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.134  -1.197   0.644  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.323  -2.432   0.769  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.149  -0.356   1.035  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.719   0.814  -0.010  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.291   1.057   0.512  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.286   1.272   1.553  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.470   1.512   1.801  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.984   0.958  -0.924  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.653  -0.671  -0.305  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.844  -0.102  -1.867  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.612   1.119  -1.466  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.194  -1.568  -0.476  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.318  -1.085  -1.929  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.028  -2.511  -0.180  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.841  -0.058   0.352  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.783   1.099  -1.091  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.425   1.405   0.575  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.147   2.121   0.758  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.212   0.442   1.429  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   12   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   23   24
CONECT   12   25   26
END
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SMILES for NP0002858 ((S)-(-)-Perillic acid)

CC(=C)[C@H]1CCC(=CC1)C(O)=O
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INCHI for NP0002858 ((S)-(-)-Perillic acid)

InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1
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View in JSmol
Synonyms
ValueSource
(4S)-4-(Prop-1-en-2-yl)cyclohex-1-ene-1-carboxylateGenerator
(S)-(-)-PerillateGenerator
Chemical FormulaC10H14O2
Average Mass166.2200 Da
Monoisotopic Mass166.09938 Da
IUPAC Name(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
Traditional Name(4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(=C)[C@H]1CCC(=CC1)C(O)=O
InChI Identifier
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1
InChI KeyCDSMSBUVCWHORP-MRVPVSSYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, ethanol, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Perilla frutescensLOTUS Database
Spodoptera lituraLOTUS Database
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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.41ChemAxon
pKa (Strongest Acidic)4.99ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.2 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2006319
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References