Structure Database (LMSD)

Common Name
2-Oxo-4E-hexenoic acid
Systematic Name
2-Oxo-4E-hexenoic acid
Synonyms
  • (4E)-2-Oxohexenoic acid
LM ID
LMFA01060174
Formula
C6H8O3
Exact Mass
Calculate m/z
128.047345
Sum Composition
FA 6:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
XGNKMQBCAVIQOR-NSCUHMNNSA-N
InChi (Click to copy)
InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
SMILES (Click to copy)
OC(=O)C(=O)C/C=C/C

Other Databases

KEGG ID
C06761
CHEBI ID
28998
PubChem CID
5280996

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 130.81
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.61
Molar Refractivity 32.07

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Created at
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Updated at
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