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Showing NP-Card for 3-methylcyclohexyl acetate (NP0265023)

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Record Information
Version2.0
Created at2022-09-08 08:51:18 UTC
Updated at2022-09-08 08:51:18 UTC
NP-MRD IDNP0265023
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylcyclohexyl acetate
Description3-Methylcyclohexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-methylcyclohexyl acetate is found in Mentha pulegium. 3-Methylcyclohexyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0265023 (3-methylcyclohexyl acetate)


  Mrv1533004181500312D          

 11 11  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    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
    0.0000    0.0000    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
   -0.7145   -0.4125    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0265023 (3-methylcyclohexyl acetate)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2314    0.7904   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    0.7307    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1666    1.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.1361   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.0093    0.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2737   -1.4705    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568   -1.6403    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.0481    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255    0.4344    0.1044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9355    1.0491   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.7189   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476    1.1645    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5401   -0.2702   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    1.3374   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    0.4626    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -1.8736   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.9446    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -2.6989    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -1.0376    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -1.1797    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.4973   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.8171    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    1.1100   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.4040   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    2.0833   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    1.8189   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.4275   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5 11  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 11  9  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
  9 22  1  1
  8 20  1  0
  8 21  1  0
  7 18  1  0
  7 19  1  0
  6 16  1  0
  6 17  1  0
  5 15  1  1
 11 26  1  0
 11 27  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
M  END
Download

3D SDF for NP0265023 (3-methylcyclohexyl acetate)


  Mrv1533004181500312D          

 11 11  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    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
    0.0000    0.0000    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
   -0.7145   -0.4125    0.0000 O   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
   -2.1434   -0.4125    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC(C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-7-4-3-5-9(6-7)11-8(2)10/h7,9H,3-6H2,1-2H3

> <INCHI_KEY>
POTQUGZZORQESZ-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.225

> <EXACT_MASS>
156.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.991096246819723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexyl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.0088379696666667

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002592521012787

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.9756

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0265023 (3-methylcyclohexyl acetate)

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PDB for NP0265023 (3-methylcyclohexyl acetate)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0265023 (3-methylcyclohexyl acetate)
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SMILES for NP0265023 (3-methylcyclohexyl acetate)
CC1CCCC(C1)OC(C)=O
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INCHI for NP0265023 (3-methylcyclohexyl acetate)
InChI=1S/C9H16O2/c1-7-4-3-5-9(6-7)11-8(2)10/h7,9H,3-6H2,1-2H3
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Synonyms
ValueSource
3-Methylcyclohexyl acetic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2250 Da
Monoisotopic Mass156.11503 Da
IUPAC Name3-methylcyclohexyl acetate
Traditional Name3-methylcyclohexyl acetate
CAS Registry NumberNot Available
SMILES
CC1CCCC(C1)OC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-7-4-3-5-9(6-7)11-8(2)10/h7,9H,3-6H2,1-2H3
InChI KeyPOTQUGZZORQESZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mentha pulegiumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP2.75ALOGPS
logP2.01ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.98 m³·mol⁻¹ChemAxon
Polarizability17.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound12705474  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]