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Showing NP-Card for 3-Methylcyclopentene (NP0086289)

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Record Information
Version2.0
Created at2022-04-29 06:36:54 UTC
Updated at2022-04-29 06:36:54 UTC
NP-MRD IDNP0086289
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Methylcyclopentene
Description3-Methylcyclopentene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. 3-Methylcyclopentene is possibly neutral. Outside of the human body, 3-Methylcyclopentene has been detected, but not quantified in, herbs and spices and tea. 3-Methylcyclopentene is found in Jasminum sambac . This could make 3-methylcyclopentene a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086289 (3-Methylcyclopentene)


  Mrv0541 05061305592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for NP0086289 (3-Methylcyclopentene)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7361    0.0646    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.5483   -0.2469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5125    1.1130    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844    0.3462    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.8616   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.5676   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.2969    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.9197    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.7187    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    1.3569   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    2.0720    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    0.5398    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.1049   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -1.7625    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -0.1970   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -1.4513   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  6
  6 15  1  0
  6 16  1  0
  5 13  1  0
  5 14  1  0
  4 12  1  0
  3 11  1  0
M  END
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3D SDF for NP0086289 (3-Methylcyclopentene)


  Mrv0541 05061305592D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3

> <INCHI_KEY>
CXOZQHPXKPDQGT-UHFFFAOYSA-N

> <FORMULA>
C6H10

> <MOLECULAR_WEIGHT>
82.1436

> <EXACT_MASS>
82.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.351941580735197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclopent-1-ene

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.1479407646666666

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.6702

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentene, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086289 (3-Methylcyclopentene)

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PDB for NP0086289 (3-Methylcyclopentene)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    1    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0086289 (3-Methylcyclopentene)
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SMILES for NP0086289 (3-Methylcyclopentene)
CC1CCC=C1
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INCHI for NP0086289 (3-Methylcyclopentene)
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3
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Synonyms
ValueSource
3-Methyl-1-cyclopenteneHMDB
3-Methyl-cyclopenteneHMDB
3-Methylcyclopentene-1HMDB
Chemical FormulaC6H10
Average Mass82.1436 Da
Monoisotopic Mass82.07825 Da
IUPAC Name3-methylcyclopent-1-ene
Traditional Namecyclopentene, 3-methyl-
CAS Registry NumberNot Available
SMILES
CC1CCC=C1
InChI Identifier
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3
InChI KeyCXOZQHPXKPDQGT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Jasminum sambacPlant
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
logP2.64ALOGPS
logP2.15ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.67 m³·mol⁻¹ChemAxon
Polarizability10.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031544  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008154  
KNApSAcK IDNot Available
Chemspider ID13625  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14263  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available