Np mrd loader

Showing NP-Card for 3-methylcyclohexanone (NP0184543)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-09-03 23:42:04 UTC
Updated at2022-09-03 23:42:04 UTC
NP-MRD IDNP0184543
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylcyclohexanone
Description(R)-3-Methylcyclohexanone, also known as methyl-3 cyclohexanone-1 or tetrahydro-m-cresol, 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 (R)-3-Methylcyclohexanone is an extremely weak basic (essentially neutral) compound (based on its pKa) (R)-3-Methylcyclohexanone is a camphoraceous tasting compound. 3-methylcyclohexanone is found in Agathosma betulina, Clinopodium serpyllifolium, Clinopodium suaveolens, Cyclotrichium niveum, Gymnodinium nagasakiense, Mentha pulegium, Minthostachys andina, Pelargonium graveolens, Polygala senega and Pycnanthemum floridanum. Outside of the human body,.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0184543 (3-methylcyclohexanone)


  Mrv0541 02241215132D          

  8  8  0  0  0  0            999 V2000
    1.0731   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0184543 (3-methylcyclohexanone)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.2987   -0.0520    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.2160   -0.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1407   -1.0760   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -1.0043   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.1666   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    0.8531    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.0452    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.2844    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460    0.7920    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.2174   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.9734    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    0.5119   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -1.2356    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -1.8911   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -0.9779   -1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.9338   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -0.1598    0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.8897   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.5152    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    2.2474   -0.0905 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
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for NP0184543 (3-methylcyclohexanone)


  Mrv0541 02241215132D          

  8  8  0  0  0  0            999 V2000
    1.0731   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
UJBOOUHRTQVGRU-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.12215519041641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclohexan-1-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.775213361

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.351895171957731

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.796

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylcyclohexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0184543 (3-methylcyclohexanone)

Download
PDB for NP0184543 (3-methylcyclohexanone)
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  O   UNK     0       2.003  -2.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.616  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.616  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.003  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.003  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.616  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.616   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.616   2.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0184543 (3-methylcyclohexanone)
Download
SMILES for NP0184543 (3-methylcyclohexanone)
CC1CCCC(=O)C1
Download
INCHI for NP0184543 (3-methylcyclohexanone)
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
Download
View in JSmol
Synonyms
ValueSource
3-Methyl-(R)-cyclohexanoneHMDB
3-Methyl-(S)-cyclohexanoneHMDB
m-MethylcyclohexanoneHMDB
Methyl-3 cyclohexanone-1HMDB
Tetrahydro-m-cresolHMDB
Chemical FormulaC7H12O
Average Mass112.1696 Da
Monoisotopic Mass112.08882 Da
IUPAC Name3-methylcyclohexan-1-one
Traditional Name3-methylcyclohexanone
CAS Registry NumberNot Available
SMILES
CC1CCCC(=O)C1
InChI Identifier
InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChI KeyUJBOOUHRTQVGRU-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
Agathosma betulinaLOTUS Database
Clinopodium serpyllifoliumLOTUS Database
Clinopodium suaveolensLOTUS Database
Cyclotrichium niveumLOTUS Database
Gymnodinium nagasakienseLOTUS Database
Mentha pulegiumLOTUS Database
Minthostachys andinaLOTUS Database
Pelargonium graveolensLOTUS Database
Polygala senegaLOTUS Database
Pycnanthemum floridanumLOTUS Database
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
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
logP1.4ALOGPS
logP1.78ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.8 m³·mol⁻¹ChemAxon
Polarizability13.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033667  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011770  
KNApSAcK IDNot Available
Chemspider ID11079  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11567  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]