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Showing NP-Card for cyclohexene, 4-methyl- (NP0202460)

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Record Information
Version2.0
Created at2022-09-04 21:40:59 UTC
Updated at2022-09-04 21:40:59 UTC
NP-MRD IDNP0202460
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyclohexene, 4-methyl-
Description4-Methylcyclohex-1-ene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. cyclohexene, 4-methyl- is found in Chrysanthemum morifolium. 4-Methylcyclohex-1-ene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0202460 (cyclohexene, 4-methyl-)


  Mrv1533004231523132D          

  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  2  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 NP0202460 (cyclohexene, 4-methyl-)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.7187   -0.4288    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.2007   -0.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1818    1.4462   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    1.1387    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.0258    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -0.9188   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.7798   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9361   -1.4769    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -0.4360    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    0.0582    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.5195   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    2.2092    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    1.8958   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    1.7693    1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.2055    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -0.7728   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -1.9459    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -0.5217   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.7774   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  6
  7 18  1  0
  7 19  1  0
  6 16  1  0
  6 17  1  0
  5 15  1  0
  4 14  1  0
  3 12  1  0
  3 13  1  0
M  END
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3D SDF for NP0202460 (cyclohexene, 4-methyl-)


  Mrv1533004231523132D          

  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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3

> <INCHI_KEY>
FSWCCQWDVGZMRD-UHFFFAOYSA-N

> <FORMULA>
C7H12

> <MOLECULAR_WEIGHT>
96.173

> <EXACT_MASS>
96.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.2984326289045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylcyclohex-1-ene

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.5925094296666664

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
33.2712

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexene, 4-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0202460 (cyclohexene, 4-methyl-)

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PDB for NP0202460 (cyclohexene, 4-methyl-)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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 NP0202460 (cyclohexene, 4-methyl-)
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SMILES for NP0202460 (cyclohexene, 4-methyl-)
CC1CCC=CC1
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INCHI for NP0202460 (cyclohexene, 4-methyl-)
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12
Average Mass96.1730 Da
Monoisotopic Mass96.09390 Da
IUPAC Name4-methylcyclohex-1-ene
Traditional Namecyclohexene, 4-methyl-
CAS Registry NumberNot Available
SMILES
CC1CCC=CC1
InChI Identifier
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChI KeyFSWCCQWDVGZMRD-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
Chrysanthemum morifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentCycloalkenes  
Alternative Parents
Substituents
  • Cycloalkene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • 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
logP3.37ALOGPS
logP2.59ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.27 m³·mol⁻¹ChemAxon
Polarizability12.3 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]