Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01060178
Common Name7-methyl-3-oxooctanoic acid
Systematic Name7-methyl-3-oxooctanoic acid
Synonyms-
Exact Mass
172.1099 (neutral)    Calculate m/z:
FormulaC9H16O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassOxo fatty acids [FA0106]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevFA 9:1;O
PubChem CID11966256
CHEBI ID37107
InChIKeyHMJVYQBHXHOGRX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
Click to highlight InChI
SMILES
CC(C)CCCC(=O)CC(O)=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
185.35Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP1.86Molar
Refractivity
45.95