Structure Database (LMSD)

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



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

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

References

Other Databases

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