Structure Database (LMSD)
Common Name
Acetoacetic acid
Systematic Name
3-oxo-butanoic acid
Synonyms
- beta-ketobutyric acid
3D model of Acetoacetic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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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