acetoacetic acid   Click here for help

GtoPdb Ligand ID: 4522

Synonyms: acetoacetate | diacetic acid
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 57.2
Molecular weight 101.02
XLogP -0.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O-]C(=O)CC(=O)C
Isomeric SMILES [O-]C(=O)CC(=O)C
InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChI Key WDJHALXBUFZDSR-UHFFFAOYSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-oxobutanoate
Synonyms Click here for help
acetoacetate | diacetic acid
Database Links Click here for help
CAS Registry No. 541-50-4 (source: Scifinder)
ChEBI CHEBI:15344
ChEMBL Ligand CHEMBL2074691
GtoPdb PubChem SID 178101247
PubChem CID 6971017
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Wikipedia Acetoacetate