Structure Database (LMSD)

Common Name
4-Formyl-3-(formylmethyl)-4-hexenoic acid
Systematic Name
(4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
Synonyms
LM ID
LMFA01030984
Formula
C9H12O4
Exact Mass
Calculate m/z
184.07356
Sum Composition
FA 9:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
DBMWDRVDXUPGBP-UQCOIBPSSA-N
InChi (Click to copy)
InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
SMILES (Click to copy)
C(C(=O)O)C(/C(/C=O)=C\C)CC=O

Other Databases

HMDB ID
HMDB0039650
CHEBI ID
169534
PubChem CID
59561170

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 188.86
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 0.81
Molar Refractivity 46.24

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Updated at
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