Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01140009
Common Name13-Cyclohexyltridecanoic acid
Systematic Name13-Cyclohexyltridecanoic acid
Synonyms-
Exact Mass
296.2715 (neutral)    Calculate m/z:
FormulaC19H36O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassCarbocyclic fatty acids [FA0114]
PubChem CID23498411
InChIKeyJBTBXKNLITZKLW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H36O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h18H
,1-17H2,(H,20,21)
SMILESC(CCCC1CCCCC1)CCCCCCCCC(O)=O
StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms21Rings1Aromatic Rings0Rotatable Bonds13
 van der Waals
Molecular Volume
339.84Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.33Molar
Refractivity
89.61