α-ketoisocaproate   Click here for help

GtoPdb Ligand ID: 4656

Synonyms: α-ketoisocaproic acid | 2-oxoisohexanoate | alpha-oxoisohexanoate
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.37
Molecular weight 130.06
XLogP 0.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(=O)C(=O)O)C
Isomeric SMILES CC(CC(=O)C(=O)O)C
InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChI Key BKAJNAXTPSGJCU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-methyl-2-oxopentanoic acid
Synonyms Click here for help
α-ketoisocaproic acid | 2-oxoisohexanoate | alpha-oxoisohexanoate
Database Links Click here for help
CAS Registry No. 816-66-0 (source: Scifinder)
ChEMBL Ligand CHEMBL445647
GtoPdb PubChem SID 178101372
PubChem CID 70
RCSB PDB Ligand COI
Search Google for chemical match using the InChIKey BKAJNAXTPSGJCU-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey BKAJNAXTPSGJCU-UHFFFAOYSA-N
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Wikipedia Alpha-Ketoisocaproic acid