Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090011
Common Name2-bromo-hexadecanoic acid
Systematic Name2-bromo-hexadecanoic acid
Synonyms-
Exact Mass
334.1507 (neutral)    Calculate m/z:
FormulaC16H31BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2401
PubChem CID82145
InChIKeyDPRAYRYQQAXQPE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2
,1H3,(H,18,19)
SMILESC(C(Br)CCCCCCCCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
319.58Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.21Molar
Refractivity
86.56