Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090013
Common Name12-bromo-octadecanoic acid
Systematic Name12-bromo-octadecanoic acid
Synonyms-
Exact Mass
362.1820 (neutral)    Calculate m/z:
FormulaC18H35BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesOctadecanoids[FA02]
LIPIDAT ID2417
PubChem CID5312947
InChIKeyOOXDKNSCVLIEIN-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H35BrO2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17H,
2-16H2,1H3,(H,20,21)
SMILESC(CCCCCCCCCCC(Br)CCCCCC)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
354.18Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.99Molar
Refractivity
95.79