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Showing NP-Card for (Z)-4-Hepten-2-one (NP0336346)

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Record Information
Version2.0
Created at2024-09-11 05:49:31 UTC
Updated at2024-09-11 05:49:32 UTC
NP-MRD IDNP0336346
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-4-Hepten-2-one
Description(E)-4-Hepten-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, (e)-4-hepten-2-one is considered to be an oxygenated hydrocarbon lipid molecule (E)-4-Hepten-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, (E)-4-Hepten-2-one has been detected, but not quantified in, fruits. This could make (e)-4-hepten-2-one a potential biomarker for the consumption of these foods. A methyl ketone heptan-2-one carrying a double bond at position 4.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336346 ((Z)-4-Hepten-2-one)


  Mrv0541 02241211452D          

  8  7  0  0  0  0            999 V2000
   -1.4433   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  2  0  0  0  0
M  END
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3D MOL for NP0336346 ((Z)-4-Hepten-2-one)

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3D SDF for NP0336346 ((Z)-4-Hepten-2-one)

  Mrv0541 02241211452D          

  8  7  0  0  0  0            999 V2000
   -1.4433   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336346

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+

> <INCHI_KEY>
VQKIKHHXFHNXJT-SNAWJCMRSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.620848610000724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-hept-4-en-2-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.778599993666666

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.668047821327413

> <JCHEM_PKA_STRONGEST_BASIC>
-7.359687978843011

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.7413

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-hept-4-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336346 ((Z)-4-Hepten-2-one)
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PDB for NP0336346 ((Z)-4-Hepten-2-one)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.694  -2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.694  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.308   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.308   1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308   1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.308   0.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.694   2.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0336346 ((Z)-4-Hepten-2-one)
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SMILES for NP0336346 ((Z)-4-Hepten-2-one)
CC\C=C\CC(C)=O
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INCHI for NP0336346 ((Z)-4-Hepten-2-one)
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+
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SynonymsNot Available
Chemical FormulaC7H12O
Average Mass112.1696 Da
Monoisotopic Mass112.08882 Da
IUPAC Name(4E)-hept-4-en-2-one
Traditional Name(4E)-hept-4-en-2-one
CAS Registry NumberNot Available
SMILES
CC\C=C\CC(C)=O
InChI Identifier
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+
InChI KeyVQKIKHHXFHNXJT-SNAWJCMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • 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
logP1.72ALOGPS
logP1.78ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)16.67ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031487  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021432  
KNApSAcK IDNot Available
Chemspider ID4515512  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363123  
PDB IDNot Available
ChEBI ID87582  
Good Scents IDNot Available
References
General ReferencesNot Available