Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01140008
Common Name11-Cycloheptylundecanoic acid
Systematic Name11-Cycloheptylundecanoic 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 CID443625
KEGG IDC12103
CHEBI ID29735
InChIKeyOMZUUGOYASJZKP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
Click to highlight InChI
SMILES
C1CCCCCC1CCCCCCCCCCC(=O)O
Click to highlight SMILES
StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms20Rings1Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
322.54Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.94Molar
Refractivity
85.00