Np mrd loader

Showing NP-Card for 3-methyl-2-cyclohexen-1-one (NP0226260)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-06 05:14:26 UTC
Updated at2022-09-06 05:14:26 UTC
NP-MRD IDNP0226260
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-2-cyclohexen-1-one
Description3-Methyl-2-cyclohexen-1-one, also known as fema 3360 or ghl.Pd_mitscher_leg0.699, Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-Methyl-2-cyclohexen-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Methyl-2-cyclohexen-1-one is a caramel, cherry, and nut tasting compound. 3-methyl-2-cyclohexen-1-one is found in Mentha pulegium and Phyla dulcis. Outside of the human body,.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0226260 (3-methyl-2-cyclohexen-1-one)


  Mrv0541 05061305592D          

  8  8  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
    1.4289    0.0000    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
    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for NP0226260 (3-methyl-2-cyclohexen-1-one)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4074    0.1839    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9229    0.1449    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.2855    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.3237    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    2.3730    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.0323    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.9283   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.1453   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261   -0.7274   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.3083    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    1.0682   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.2008    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    0.0844    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -0.3761    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.9004   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -0.4344   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.8203    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.6727   -1.0766 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  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for NP0226260 (3-methyl-2-cyclohexen-1-one)


  Mrv0541 05061305592D          

  8  8  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
    1.4289    0.0000    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
    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0226260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
IITQJMYAYSNIMI-UHFFFAOYSA-N

> <FORMULA>
C7H10O

> <MOLECULAR_WEIGHT>
110.1537

> <EXACT_MASS>
110.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.505076488967882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.7293790260000004

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.10286243500557

> <JCHEM_PKA_STRONGEST_BASIC>
-4.472778305889139

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
33.6227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0226260 (3-methyl-2-cyclohexen-1-one)

Download
PDB for NP0226260 (3-methyl-2-cyclohexen-1-one)
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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    4    5    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0226260 (3-methyl-2-cyclohexen-1-one)
Download
SMILES for NP0226260 (3-methyl-2-cyclohexen-1-one)
CC1=CC(=O)CCC1
Download
INCHI for NP0226260 (3-methyl-2-cyclohexen-1-one)
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
Download
View in JSmol
Synonyms
ValueSource
3-Methyl-2-cyclohexene-1-oneHMDB
3-Methyl-2-cyclohexenoneHMDB
3-Methyl-2-cyclohexenone-1HMDB
3-Methylcyclohex-2-en-1-oneHMDB
FEMA 3360HMDB
Ghl.PD_Mitscher_leg0.699HMDB
MCHHMDB
MethylcyclohexenoneHMDB
SeudenoneHMDB
MCH CPDMeSH
3-Methyl-2-cyclohexen-1-oneMeSH
Chemical FormulaC7H10O
Average Mass110.1537 Da
Monoisotopic Mass110.07316 Da
IUPAC Name3-methylcyclohex-2-en-1-one
Traditional Name2-cyclohexen-1-one, 3-methyl-
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)CCC1
InChI Identifier
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3
InChI KeyIITQJMYAYSNIMI-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
Mentha pulegiumLOTUS Database
Phyla dulcisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclohexenones  
Alternative Parents
Substituents
  • Cyclohexenone
    • 

  • 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
logP1.03ALOGPS
logP1.73ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)19.1ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.62 m³·mol⁻¹ChemAxon
Polarizability12.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031541  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008151  
KNApSAcK IDNot Available
Chemspider ID13855  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14511  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]