Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01140033
Common NameDihydromalvalic acid
Systematic Name7-(2-octylcyclopropyl)heptanoic acid
Synonyms-
Exact Mass
282.2559 (neutral)    Calculate m/z:
FormulaC18H34O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
PubChem CID71359694
PlantFA ID10226
InChIKeyFSTZKYGQVCLPSX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h16-17H
,2-15H2,1H3,(H,19,20)
SMILESC(CCCCCCC1CC1CCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
322.54Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.80Molar
Refractivity
84.93