Structure Database (LMSD)

Common Name
Acetoacetic acid
Systematic Name
3-oxo-butanoic acid
Synonyms
  • beta-ketobutyric acid
LM ID
LMFA01060003
Formula
Exact Mass
Calculate m/z
102.031695
Sum Composition
Status
Active


Classification

String Representations

InChiKey (Click to copy)
WDJHALXBUFZDSR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
SMILES (Click to copy)
CC(=O)CC(=O)O

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
DFA0387
PubChem CID
SwissLipids ID
PDB ID

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 98.85
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.05
Molar Refractivity 22.93

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Created at
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Updated at
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