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Showing NP-Card for 3-Hepten-2-one (NP0086287)

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Record Information
Version1.0
Created at2022-04-29 06:36:50 UTC
Updated at2022-04-29 06:36:50 UTC
NP-MRD IDNP0086287
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Hepten-2-one
Description3-Hepten-2-one, also known as butylideneacetone or fema 3400, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 3-hepten-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 3-Hepten-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Hepten-2-one is a caraway, grassy, and green tasting compound. 3-Hepten-2-one is found in Capsicum spp. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086287 (3-Hepten-2-one)


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for NP0086287 (3-Hepten-2-one)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -3.2544   -0.2681    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.1532    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567   -1.0916   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -0.7887   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.4349    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    0.6789   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -0.4904   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    1.8701    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.5288   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.5900    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.1614    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.8755   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040    0.6300    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.7413    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -1.6459   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -1.6000   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.2498    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   -1.1872   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416   -0.9900    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -0.1214   -0.3444 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  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
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
Download

3D SDF for NP0086287 (3-Hepten-2-one)


  Mrv0541 05061305582D          

  8  7  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

> <INCHI_KEY>
JHHZQADGLDKIPM-AATRIKPKSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.616372104558724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hept-3-en-2-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1383451399999998

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.851229680877125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.564998178639598

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.717999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0086287 (3-Hepten-2-one)

Download
PDB for NP0086287 (3-Hepten-2-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       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0086287 (3-Hepten-2-one)
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SMILES for NP0086287 (3-Hepten-2-one)
CCC\C=C\C(C)=O
Download
INCHI for NP0086287 (3-Hepten-2-one)
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
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View in JSmol
Synonyms
ValueSource
(3E)-3-Hepten-2-oneHMDB
(e)-3-Hepten-2-oneHMDB
ButylideneacetoneHMDB
FEMA 3400HMDB
Hept-3-en-2-oneHMDB
Methyl pentenyl ketoneHMDB
3-Hepten-2-one, trans-isomerHMDB
trans-3-Hepten-2-oneHMDB
Chemical FormulaC7H12O
Average Mass112.1696 Da
Monoisotopic Mass112.08882 Da
IUPAC Name(3E)-hept-3-en-2-one
Traditional Name(3E)-hept-3-en-2-one
CAS Registry NumberNot Available
SMILES
CCC\C=C\C(C)=O
InChI Identifier
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChI KeyJHHZQADGLDKIPM-AATRIKPKSA-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
Capsicum spp.Plant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentEnones  
Alternative Parents
Substituents
  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.86ALOGPS
logP2.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031486  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008064  
KNApSAcK IDNot Available
Chemspider ID4516727  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364578  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available