Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090009
Common Name2-bromo-dodecanoic acid
Systematic Name2-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 ID2388
PubChem CID66980
InChIKeyHXKXBCBZXXQPPD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,1
5)
SMILESC(C(Br)CCCCCCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
250.38Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.65Molar
Refractivity
68.09