acetoacetic acid

Ligand id: 4522

Name: acetoacetic acid

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-oxobutanoate
Synonyms
acetoacetate | diacetic acid
Database Links
CAS Registry No. 541-50-4 (source: Scifinder)
ChEBI CHEBI:15344
ChEMBL Ligand CHEMBL2074691
PubChem CID 6971017
Search Google for chemical match using the InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-M
Search Google for chemicals with the same backbone WDJHALXBUFZDSR
Search UniChem for chemical match using the InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-M
Search UniChem for chemicals with the same backbone WDJHALXBUFZDSR
Wikipedia Acetoacetate