Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090014
Common Name18-bromo-octadecanoic acid
Systematic Name18-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 ID2418
PubChem CID5312948
InChIKeyBSDAIZFMQYOAFY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H35BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-17
H2,(H,20,21)
SMILESC(CCCCCCCCCCCCCCCCCBr)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms21Rings0Aromatic Rings0Rotatable Bonds17
 van der Waals
Molecular Volume
354.18Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP6.99Molar
Refractivity
95.79