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Showing NP-Card for Methylcyclohexane (NP0046503)

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Record Information
Version2.0
Created at2022-03-17 20:04:19 UTC
Updated at2022-03-17 20:04:19 UTC
NP-MRD IDNP0046503
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylcyclohexane
DescriptionMethylcyclohexane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Thus, methylcyclohexane is considered to be a hydrocarbon lipid molecule. Methylcyclohexane is an organic compound with the molecular formula is CH3C6H11. In the axial position, the methyl group experiences steric crowding (steric strain) because of the presence of axial hydrogen atoms on the same side of the ring (known as the 1,3-diaxial interactions). It is mainly converted in naphtha reformers to toluene. Methylcyclohexane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Methylcyclohexane has been detected, but not quantified in, a few different foods, such as garden tomato (var.), Papaya, and prickly pears. This could make methylcyclohexane a potential biomarker for the consumption of these foods. This equilibrium is embodied in the concept of A value. Methylcyclohexane is found in Burkholderia tropica, Carica papaya, Crataegus pinnatifida , Acca sellowiana, Homo sapiens (Exhaled breath), Opuntia ficus-indica and Solanum lycopersicum Mill. . Methylcyclohexane is a monosubstituted cyclohexane because it has one branching via the attachment of one methyl group on one carbon of the cyclohexane ring.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046503 (Methylcyclohexane)


  Mrv0541 02241221462D          

  7  7  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
  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
M  END
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3D MOL for NP0046503 (Methylcyclohexane)

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3D SDF for NP0046503 (Methylcyclohexane)

  Mrv0541 02241221462D          

  7  7  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
  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
M  END
> <DATABASE_ID>
NP0046503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
UAEPNZWRGJTJPN-UHFFFAOYSA-N

> <FORMULA>
C7H14

> <MOLECULAR_WEIGHT>
98.1861

> <EXACT_MASS>
98.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.027253494722736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylcyclohexane

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
2.9544310863333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.154599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046503 (Methylcyclohexane)
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PDB for NP0046503 (Methylcyclohexane)
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       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
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0046503 (Methylcyclohexane)
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SMILES for NP0046503 (Methylcyclohexane)
CC1CCCCC1
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INCHI for NP0046503 (Methylcyclohexane)
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
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SynonymsNot Available
Chemical FormulaC7H14
Average Mass98.1861 Da
Monoisotopic Mass98.10955 Da
IUPAC Namemethylcyclohexane
Traditional Namemethylcyclohexane
CAS Registry NumberNot Available
SMILES
CC1CCCCC1
InChI Identifier
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI KeyUAEPNZWRGJTJPN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Burkholderia tropica-
Carica papayaLOTUS Database
Carica papaya L.FooDB
Crataegus pinnatifidaPlant
Feijoa sellowianaPlant
Homo sapiens (Exhaled breath)Animalia
Opuntia ficus-indicaLOTUS Database
Solanum lycopersicum Mill.Plant
Solanum lycopersicum var. lycopersicumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassCycloalkanes  
Direct ParentCycloalkanes  
Alternative ParentsNot Available
Substituents
  • Cycloalkane
    • 

  • 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
logP3.9ALOGPS
logP2.95ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.15 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0062136  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004722  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylcyclohexane  
METLIN IDNot Available
PubChem Compound7962  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available