Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090007
Common Name12-bromo-dodecanoic acid
Systematic Name12-bromo-dodecanoic acid
Synonyms-
Exact Mass
278.0881 (neutral)    Calculate m/z:
FormulaC12H23BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2390
PubChem CID175468
CHEBI ID49519
InChIKeyYYKBWYBUCFHYPR-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
Click to highlight InChI
SMILES
C(CCCCCCCCCCCBr)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume		250.38Topological Polar
Surface Area		37.30Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		2
 logP4.65Molar
Refractivity		68.09