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Showing NP-Card for m-methane (NP0198052)

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Record Information
Version2.0
Created at2022-09-04 16:26:04 UTC
Updated at2022-09-04 16:26:04 UTC
NP-MRD IDNP0198052
Secondary Accession NumbersNone
Natural Product Identification
Common Namem-methane
Description1-Methyl-3-isopropylcyclohexane belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Thus, 1-methyl-3-isopropylcyclohexane is considered to be a hydrocarbon lipid molecule. m-methane is found in Juniperus communis. 1-Methyl-3-isopropylcyclohexane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198052 (m-methane)


  Mrv1533004251506372D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    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
   -0.7145   -0.4125    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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for NP0198052 (m-methane)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6149   -0.5842   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -0.7633   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.1466    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.2083   -0.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3612    1.2476   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.9216   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    0.8560   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.0560    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -1.1311    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.6212    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.4550   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.0629   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -1.1949   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -1.8563    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    0.6895    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -0.9263    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    0.1918    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.7355   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.8272   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.4004   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    2.1844    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    2.8010   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251    0.2411   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    1.2837   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    0.5641    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -1.1630    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -2.1049    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262   -0.9496   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -0.4165    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.7427    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 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
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  1
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
M  END
Download

3D SDF for NP0198052 (m-methane)


  Mrv1533004251506372D          

 10 10  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    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
   -0.7145   -0.4125    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
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCCC(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3

> <INCHI_KEY>
QRDCBPPMQOPHOU-UHFFFAOYSA-N

> <FORMULA>
C10H20

> <MOLECULAR_WEIGHT>
140.27

> <EXACT_MASS>
140.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.881498432423403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(propan-2-yl)cyclohexane

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
3.9730379439999997

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.852799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-3-methylcyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0198052 (m-methane)

Download
PDB for NP0198052 (m-methane)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0198052 (m-methane)
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SMILES for NP0198052 (m-methane)
CC(C)C1CCCC(C)C1
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INCHI for NP0198052 (m-methane)
InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H20
Average Mass140.2700 Da
Monoisotopic Mass140.15650 Da
IUPAC Name1-methyl-3-(propan-2-yl)cyclohexane
Traditional Name1-isopropyl-3-methylcyclohexane
CAS Registry NumberNot Available
SMILES
CC(C)C1CCCC(C)C1
InChI Identifier
InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3
InChI KeyQRDCBPPMQOPHOU-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
Juniperus communisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Cycloalkane
    • 

  • Saturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • 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
logP5.42ALOGPS
logP3.97ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.85 m³·mol⁻¹ChemAxon
Polarizability18.88 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 Compound27938  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]