Structure Database (LMSD)

Common Name
3-methyl-2-oxo-butanoic acid
Systematic Name
3-methyl-2-oxo-butanoic acid
Synonyms
LM ID
LMFA01020274
Formula
C5H8O3
Exact Mass
Calculate m/z
116.047345
Sum Composition
FA 5:1;O
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
QHKABHOOEWYVLI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
SMILES (Click to copy)
C(=O)(C(=O)O)C(C)C

Other Databases

KEGG ID
C00141
HMDB ID
HMDB0000019
CHEBI ID
16530
PubChem CID
49
PDB ID
KIV

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 116.15
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.30
Molar Refractivity 27.48

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Updated at
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