Structure database (LMSD)

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LM IDLMFA01170105
Common NameEthylmalonic acid
Systematic Name2-ethyl-propanedioic acid
Synonyms-
Exact Mass
132.0423 (neutral)    Calculate m/z:
FormulaC5H8O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesBranched fatty acids[FA0102]
PubChem CID11756
HMDB IDHMDB0000622
InChIKeyUKFXDFUAPNAMPJ-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)
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SMILES
C(=O)(O)C(CC)C(=O)O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
124.94Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP0.18Molar
Refractivity
29.05