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Showing NP-Card for 4-Hexen-3-one (NP0337997)

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Record Information
Version2.0
Created at2024-09-11 13:23:08 UTC
Updated at2024-09-11 13:23:08 UTC
NP-MRD IDNP0337997
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hexen-3-one
Description4-Hexen-3-one, also known as (e)-2-hexen-4-one or fema 3352, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 4-Hexen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hexen-3-one is an ethereal, green, and metallic tasting compound. Outside of the human body, 4-Hexen-3-one has been detected, but not quantified in, several different foods, such as pepper (c. Baccatum), tea leaf willows, turmerics, sweet oranges, and other soy products. This could make 4-hexen-3-one a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337997 (4-Hexen-3-one)


  Mrv1652304162017592D          

  7  6  0  0  0  0            999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
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3D MOL for NP0337997 (4-Hexen-3-one)

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3D SDF for NP0337997 (4-Hexen-3-one)

  Mrv1652304162017592D          

  7  6  0  0  0  0            999 V2000
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337997

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+

> <INCHI_KEY>
FEWIGMWODIRUJM-HWKANZROSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.466591425212886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-hex-4-en-3-one

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.949743657

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5255048571243846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.142899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hexen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337997 (4-Hexen-3-one)
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PDB for NP0337997 (4-Hexen-3-one)
HEADER    PROTEIN                                 16-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-20         0                                  
HETATM    1  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.667   1.925   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0337997 (4-Hexen-3-one)
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SMILES for NP0337997 (4-Hexen-3-one)
CCC(=O)\C=C\C
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INCHI for NP0337997 (4-Hexen-3-one)
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
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Synonyms
ValueSource
trans-4-Hexene-3-oneHMDB
(e)-4-Hexen-3-oneHMDB
(e)-Hex-4-en-3-oneHMDB
(e)-2-Hexene-4-oneHMDB
(e)-2-Hexen-4-oneHMDB
(4E)-4-Hexen-3-oneHMDB
(e)-CH3CH=chc(=o)C2H5HMDB
2-Hexen-4-oneHMDB
2-Hexene-4-oneHMDB
4-Hexen-3-one, predominantly transHMDB
4-Hexene-3-oneHMDB
FEMA 3352HMDB
(E)-Hex-4-ene-3-oneHMDB
4-Hexen-3-oneHMDB
Ethyl 1-propenyl ketoneHMDB
trans-4-Hexen-3-oneHMDB
Chemical FormulaC6H10O
Average Mass98.1430 Da
Monoisotopic Mass98.07316 Da
IUPAC Name(4E)-hex-4-en-3-one
Traditional Name4-hexen-3-one
CAS Registry NumberNot Available
SMILES
CCC(=O)\C=C\C
InChI Identifier
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+
InChI KeyFEWIGMWODIRUJM-HWKANZROSA-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 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 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
logP1.39ALOGPS
logP1.95ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.14 m³·mol⁻¹ChemAxon
Polarizability11.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035239  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013898  
KNApSAcK IDNot Available
Chemspider ID4517756  
KEGG Compound IDNot Available
BioCyc IDCPD-13222  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365811  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available