Structure Database (LMSD)

Common Name
7-methyl-3-oxooctanoic acid
Systematic Name
7-methyl-3-oxooctanoic acid
Synonyms
LM ID
LMFA01060178
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

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

Other Databases

CHEBI ID
37107
PubChem CID
11966256

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

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Created at
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Updated at
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