Structure database (LMSD)

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LM IDLMFA01090029
Common Name2-bromo-2-butenoic acid
Systematic Name2-bromo-2-butenoic acid
Synonyms2-Butenoic acid, 2-bromo-; Crotonic acid, 2-bromo-; α-Bromocrotonic acid
Exact Mass
163.9473 (neutral)    Calculate m/z:
FormulaC4H5BrO2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103]
LIPIDAT ID2372
PubChem CID5312952
InChIKeyYKIKDQYYTAOTPL-IHWYPQMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2-
SMILESC(/C(/Br)=C/C)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
109.34Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.37Molar
Refractivity
30.32