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Showing NP-Card for 3-methyl-2-cyclopenten-1-one (NP0045104)

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Record Information
Version2.0
Created at2022-03-10 18:58:02 UTC
Updated at2022-03-10 22:17:17 UTC
NP-MRD IDNP0045104
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-2-cyclopenten-1-one
Description3-Methyl-2-cyclopenten-1-one, also known as fema 3435, belongs to the class of organic compounds known as cyclic ketones. 3-Methyl-2-cyclopenten-1-one is a cyclic organic compound, containing a ketone that is conjugated to a double bond, alpha to the carbonyl. 3-Methyl-2-cyclopenten-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-cyclopenten-1-one is a sweet, fatty, and fruity tasting compound. It has been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (C. Annuum), red bell peppers, and yellow bell peppers. It has also been detected as a volatile component of cannabis samples obtained in police seizures (PMID: 26657499 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045104 (3-methyl-2-cyclopenten-1-one)


  Mrv1652303202018592D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
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3D MOL for NP0045104 (3-methyl-2-cyclopenten-1-one)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0836    0.0362   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064    0.1591   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    1.1978    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    0.9052    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    1.7188    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -0.5705    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.9125   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.2932   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.7598    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.9747    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.1169    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -0.9574   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.9034    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -1.9264   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -0.7859   -1.5598 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  2  0
  4  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
  6 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for NP0045104 (3-methyl-2-cyclopenten-1-one)


  Mrv1652303202018592D          

  7  7  0  0  0  0            999 V2000
   -0.3297   -0.8227    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
    1.2352    0.6294    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
    0.1553   -0.1553    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

> <INCHI_KEY>
CHCCBPDEADMNCI-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.1271

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.638794664530376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
1.284810361

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.31254068363707

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5323626072379675

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.0217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyclopenten-1-one, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0045104 (3-methyl-2-cyclopenten-1-one)

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PDB for NP0045104 (3-methyl-2-cyclopenten-1-one)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   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       0.290  -0.290   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
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    5    6                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    4    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0045104 (3-methyl-2-cyclopenten-1-one)
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SMILES for NP0045104 (3-methyl-2-cyclopenten-1-one)
CC1=CC(=O)CC1
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INCHI for NP0045104 (3-methyl-2-cyclopenten-1-one)
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
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Synonyms
ValueSource
1-Methyl-1-cyclopenten-3-oneHMDB
3-Methyl-2-cyclopentenoneHMDB
3-Methylcyclopent-2-en-1-oneHMDB
3-Methylcyclopent-2-enoneHMDB
FEMA 3435HMDB
Chemical FormulaC6H8O
Average Mass96.1271 Da
Monoisotopic Mass96.05751 Da
IUPAC Name3-methylcyclopent-2-en-1-one
Traditional Name2-cyclopenten-1-one, 3-methyl-
CAS Registry Number2758-18-1
SMILES
CC1=CC(=O)CC1
InChI Identifier
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChI KeyCHCCBPDEADMNCI-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
Cannabis sativaNULL
      Not Available
Capsicum annuumFooDB
Foeniculum vulgareLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclic ketones  
Alternative Parents
Substituents
  • Cyclic ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.48ALOGPS
logP1.28ChemAxon
logS-0.42ALOGPS
pKa (Strongest Acidic)17.31ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.02 m³·mol⁻¹ChemAxon
Polarizability10.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031546  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008156  
KNApSAcK IDNot Available
Chemspider ID16723  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17691  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References