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	LMFA01020110
Common Name	Isopropenylacetic acid
Systematic Name	3-methyl-3-butenoic acid
Synonyms	-
Exact Mass	100.0524 (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	C5H8O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Branched fatty acids [FA0102]
Alternative Classes	Unsaturated fatty acids[FA0103]
Abbrev	FA 5:1
LIPIDBANK ID	DFA7078
PubChem CID	417575
HMDB ID	HMDB0170858
CHEBI ID	178220
InChIKey	IGRURXZWJCSNKU-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7) Click to highlight InChI
SMILES	C=C(C)CC(=O)O Click to highlight SMILES
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 7 Rings 0 Aromatic Rings 0 Rotatable Bonds 2   van der Waals Molecular Volume 107.36 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 1.04 Molar Refractivity 27.07