Structure database (LMSD)
Return to Databases Overview

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01090025
Common Name2-bromo-nonanoic acid
Systematic Name2-bromo-nonanoic acid
Synonyms-
Exact Mass
236.0412 (neutral)    Calculate m/z:
FormulaC9H17BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
LIPIDAT ID2409
PubChem CID102858
InChIKeyMELJYLJLJXTLGX-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C9H17BrO2/c1-2-3-4-5-6-7-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
Click to highlight InChI
SMILES
C(C(Br)CCCCCCC)(=O)O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms12Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume		198.48Topological Polar
Surface Area		37.30Hydrogen
Bond Donors		1Hydrogen
Bond Acceptors		2
 logP3.48Molar
Refractivity		54.24