3-hydroxyoctanoic acid

Ligand id: 2933

Name: 3-hydroxyoctanoic acid

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 57.53
Molecular weight 160.11
XLogP 1.57
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
(3S)-3-hydroxyoctanoic acid
Synonyms
3-hydroxyoctanoate | 3-OH-octanoic acid
Database Links
CAS Registry No. 33796-86-0 (source: Scifinder)
ChEBI CHEBI:37100
GtoPdb PubChem SID 135651406
PubChem CID 11367166
RCSB PDB Ligand 3HO
Search Google for chemical match using the InChIKey NDPLAKGOSZHTPH-ZETCQYMHSA-N
Search Google for chemicals with the same backbone NDPLAKGOSZHTPH
Search UniChem for chemical match using the InChIKey NDPLAKGOSZHTPH-ZETCQYMHSA-N
Search UniChem for chemicals with the same backbone NDPLAKGOSZHTPH
Comments
The (S)-enantiomer of 3-hydroxyoctanoic acid and is a β-oxidation intermediate