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Showing NP-Card for 1-methylcyclohexene (NP0215713)

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Record Information
Version2.0
Created at2022-09-05 15:25:22 UTC
Updated at2022-09-05 15:25:22 UTC
NP-MRD IDNP0215713
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methylcyclohexene
Description1-Methylcyclohex-1-ene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 1-Methylcyclohex-1-ene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0215713 (1-methylcyclohexene)


  Mrv1533004161519312D          

  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  2  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 NP0215713 (1-methylcyclohexene)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4435    0.2756    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    0.2208   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    1.1585    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924    1.1198    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.2319   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.3044    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823   -0.8821   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    0.9796   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -0.7284    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.6724    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.9858    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    1.5746    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.7970   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -0.4877    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322   -0.3076   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.3624    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981   -2.2930   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.4508   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -1.7357   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for NP0215713 (1-methylcyclohexene)


  Mrv1533004161519312D          

  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  2  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>
NP0215713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

> <INCHI_KEY>
CTMHWPIWNRWQEG-UHFFFAOYSA-N

> <FORMULA>
C7H12

> <MOLECULAR_WEIGHT>
96.173

> <EXACT_MASS>
96.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.39254942225906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylcyclohex-1-ene

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.5488516050000003

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
33.004599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylcyclohexene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0215713 (1-methylcyclohexene)

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PDB for NP0215713 (1-methylcyclohexene)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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
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 NP0215713 (1-methylcyclohexene)
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SMILES for NP0215713 (1-methylcyclohexene)
CC1=CCCCC1
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INCHI for NP0215713 (1-methylcyclohexene)
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12
Average Mass96.1730 Da
Monoisotopic Mass96.09390 Da
IUPAC Name1-methylcyclohex-1-ene
Traditional Name1-methylcyclohexene
CAS Registry NumberNot Available
SMILES
CC1=CCCCC1
InChI Identifier
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChI KeyCTMHWPIWNRWQEG-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cycloalkene
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • 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
logP3.44ALOGPS
logP2.55ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33 m³·mol⁻¹ChemAxon
Polarizability12.39 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 Compound11574  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]