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	LMFA01170105
Common Name	Ethylmalonic acid
Systematic Name	2-ethyl-propanedioic acid
Synonyms	-
Exact Mass	132.0423 (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	C5H8O4
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Dicarboxylic acids [FA0117]
Alternative Classes	Branched fatty acids[FA0102]
Abbrev	FA 5:1;O2
PubChem CID	11756
HMDB ID	HMDB0000622
CHEBI ID	741548
InChIKey	UKFXDFUAPNAMPJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) Click to highlight InChI
SMILES	C(=O)(O)C(CC)C(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 9 Rings 0 Aromatic Rings 0 Rotatable Bonds 3   van der Waals Molecular Volume 124.94 Topological Polar Surface Area 74.60 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 0.18 Molar Refractivity 29.05