Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01020002
Common NameAnteisononanoic acid
Systematic Name6-methyl-octanoic acid
SynonymsIsopelargonic acid; 6-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 IDDFA0227
PubChem CID10447
PlantFA ID10209
InChIKeyGPOPHQSTNHUENT-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SMILESCCC(C)CCCCC(=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