Structure Database (LMSD)

OH O O
Common Name
7-methyl-4-oxo-octanoic acid
Systematic Name
7-methyl-4-oxo-octanoic acid
Synonyms
LM ID
LMFA01060155
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
MANRVFOEUWHBMD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H16O3/c1-7(2)3-4-8(10)5-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
SMILES (Click to copy)
C(CCC(=O)CCC(C)C)(=O)O

References

Other Databases

LIPIDAT ID
5280
CHEBI ID
179518
PubChem CID
5312938

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 185.35
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.86
Molar Refractivity 45.95

Admin

Created at
-
Updated at
-