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Showing NP-Card for 2-Methyl-2-heptene-6-one (NP0044966)

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Record Information
Version2.0
Created at2022-03-10 18:51:57 UTC
Updated at2022-03-10 22:16:58 UTC
NP-MRD IDNP0044966
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-2-heptene-6-one
Description2-METHYL-2-HEPTENE 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. 2-METHYL-2-HEPTENE is possibly neutral. 2-Methyl-2-heptene-6-one is one of the 13 ketones that have been identified in cannabis plant.(PMID: 6991645 )
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044966 (2-Methyl-2-heptene-6-one)


  Mrv1652303192001283D          

  8  7  0  0  0  0            999 V2000
    3.3809    0.3335   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.7420   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.1610    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.6805   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.8888   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.3777   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.0321    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.1984    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  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
  7  8  2  3  0  0  0
M  END
Download

3D MOL for NP0044966 (2-Methyl-2-heptene-6-one)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.2512   -0.4916   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.7697   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    0.4908    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -0.3044   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -0.6165    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.2115    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -0.5487    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2307    0.5973   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -1.2660   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -0.9131   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   -0.2102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    1.3084   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    1.4615    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    0.0147    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.4790    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.2696   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.2545   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -1.1988    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -0.4681    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.5598    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.2017    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    1.0173   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    1.4725   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.0392   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for NP0044966 (2-Methyl-2-heptene-6-one)


  Mrv1652303192001283D          

  8  7  0  0  0  0            999 V2000
    3.3809    0.3335   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    0.7420   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -0.1610    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.6805   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.8888   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    0.3777   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    0.0321    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    0.1984    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  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
  7  8  2  3  0  0  0
M  END
> <DATABASE_ID>
NP0044966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
WEPNJTDVIIKRIK-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.216

> <EXACT_MASS>
112.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.581877287051157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhept-2-ene

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.4571461726666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.4078

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-heptene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0044966 (2-Methyl-2-heptene-6-one)

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PDB for NP0044966 (2-Methyl-2-heptene-6-one)
HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0       3.381   0.334  -0.140  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.203   0.742  -1.237  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.296  -0.161   0.893  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.500  -0.681  -0.841  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.192  -0.889  -0.131  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.378   0.378  -0.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.880   0.032   0.692  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.075   0.198   0.137  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    2    3    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0044966 (2-Methyl-2-heptene-6-one)
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SMILES for NP0044966 (2-Methyl-2-heptene-6-one)
CCCCC=C(C)C
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INCHI for NP0044966 (2-Methyl-2-heptene-6-one)
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H16
Average Mass112.2160 Da
Monoisotopic Mass112.12520 Da
IUPAC Name2-methylhept-2-ene
Traditional Name2-methyl-2-heptene
CAS Registry Number627-97-4
SMILES
CCCCC=C(C)C
InChI Identifier
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3
InChI KeyWEPNJTDVIIKRIK-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
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
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Alkene
    • 

  • Acyclic olefin
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.95ALOGPS
logP3.46ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.41 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings0ChemAxon
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 Compound12330  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References