Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020003
Common NameIsononanoic acid
Systematic Name7-methyl-octanoic acid
Synonyms7-methyl caprylic acid
Exact Mass
158.1307 (neutral)    Calculate m/z:
FormulaC9H18O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
LIPIDBANK IDDFA0228
PubChem CID33635
CHEBI ID37108
PlantFA ID10200
InChIKeyXZOYHFBNQHPJRQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SMILESCC(C)CCCCCC(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
179.20Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.68Molar
Refractivity
45.56