Structure Database (LMSD)

OH O O O
Common Name
4,7-dioxo-octanoic acid
Systematic Name
4,7-dioxo-octanoic acid
Synonyms
LM ID
LMFA01060156
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
PTSAPRTVUVUNGB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
SMILES (Click to copy)
C(CCC(=O)CCC(=O)C)(=O)O

References

Other Databases

LIPIDAT ID
3197
CHEBI ID
73742
PubChem CID
244084

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 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 0.79
Molar Refractivity 41.79

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Created at
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Updated at
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