Structure Database (LMSD)

OH O O
Common Name
3-oxo-nonanoic acid
Systematic Name
3-oxo-nonanoic acid
Synonyms
LM ID
LMFA01060158
Formula
C9H16O3
Exact Mass
Calculate m/z
172.109945
Sum Composition
FA 9:1;O
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)
KWMWMKVIKIREFA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)
SMILES (Click to copy)
C(CC(=O)CCCCCC)(=O)O

References

Other Databases

LIPIDAT ID
5987
CHEBI ID
179519
PubChem CID
5312940

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 185.35
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.00
Molar Refractivity 46.02

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Created at
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Updated at
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