Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090012
Common Name16-bromo-9E-hexadecenoic acid
Systematic Name16-bromo-9E-hexadecenoic acid
Synonyms-
Exact Mass
332.1351 (neutral)    Calculate m/z:
FormulaC16H29BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDAT ID2406
PubChem CID5312946
InChIKeyGPTUUMAGTKZYRF-HNQUOIGGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H29BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3H,2,4-1
5H2,(H,18,19)/b3-1+
SMILESC(CCCCCCC/C=C/CCCCCCBr)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
316.94Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.99Molar
Refractivity
86.46