Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01090025
Common Name	2-bromo-nonanoic acid
Systematic Name	2-bromo-nonanoic acid
Synonyms	-
Exact Mass	236.0412 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C9H17BrO2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Halogenated fatty acids [FA0109]
LIPIDAT ID	2409
PubChem CID	102858
InChIKey	MELJYLJLJXTLGX-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
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 12 Rings 0 Aromatic Rings 0 Rotatable Bonds 7   van der Waals Molecular Volume 198.48 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 3.48 Molar Refractivity 54.24