Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01140056
Common NameCyclopropanenonanoic acid
Systematic Name9-cyclopropylnonanoic acid
Synonyms-
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
AbbrevFA 12:1
PubChem CID15579939
PlantFA ID10761
InChIKeyYVSYMQVXJYGAJL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H22O2/c13-12(14)8-6-4-2-1-3-5-7-11-9-10-11/h11H,1-10H2,(H,13,14)
Click to highlight InChI
SMILES
C(CCCCCCCCC1CC1)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume		218.74Topological Polar
Surface Area		37.30Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		2
 logP3.60Molar
Refractivity		57.30