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	LMFA01090029
Common Name	2-bromo-2-butenoic acid
Systematic Name	2-bromo-2-butenoic acid
Synonyms	2-Butenoic acid, 2-bromo-; Crotonic acid, 2-bromo-; α-Bromocrotonic acid
Exact Mass	163.9473 (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	C4H5BrO2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Halogenated fatty acids [FA0109]
Alternative Classes	Unsaturated fatty acids[FA0103]
LIPIDAT ID	2372
PubChem CID	5312952
InChIKey	YKIKDQYYTAOTPL-IHWYPQMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2- Click to highlight InChI
SMILES	C(/C(/Br)=C/C)(=O)O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 7 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 109.34 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 1.37 Molar Refractivity 30.32