Structure Database (LMSD)

Common Name
cis-4-octenedioic acid
Systematic Name
4Z-octenedioic acid
Synonyms
LM ID
LMFA01170078
Formula
C8H12O4
Exact Mass
Calculate m/z
172.07356
Sum Composition
FA 8:2;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]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
LQVYKEXVMZXOAH-UPHRSURJSA-N
InChi (Click to copy)
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1-
SMILES (Click to copy)
C(=O)(O)CC/C=C\CCC(=O)O

Other Databases

HMDB ID
HMDB0004982
CHEBI ID
89625
PubChem CID
11805205

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 174.20
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.27
Molar Refractivity 42.88

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Created at
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Updated at
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