Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030027
Common Nameβ-nonylenic acid
Systematic Name3-nonenoic acid
Synonyms3-nonylenic acid; C9:1n-6
Exact Mass
156.1150 (neutral)    Calculate m/z:
FormulaC9H16O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0066
PubChem CID5282723
InChIKeyZBPYTVBKHKUNHG-VOTSOKGWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6+
SMILESC(CCC/C=C/CC(=O)O)C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
176.56Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP2.60Molar
Refractivity
45.53