octanoic acid   Click here for help

GtoPdb Ligand ID: 4585

Synonyms: C8  | C8:0 | caprylic acid
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 37.3
Molecular weight 144.12
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCC(=O)O
Isomeric SMILES CCCCCCCC(=O)O
InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChI Key WWZKQHOCKIZLMA-UHFFFAOYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
octanoic acid
International Nonproprietary Names Click here for help
INN number INN
5433 octanoic acid
Synonyms Click here for help
C8  | C8:0 | caprylic acid
Database Links Click here for help
CAS Registry No. 124-07-2 (source: Scifinder)
ChEBI CHEBI:28837
ChEMBL Ligand CHEMBL324846
DrugCentral Ligand 3998
GtoPdb PubChem SID 178101306
PubChem CID 379
RCSB PDB Ligand OCA
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Search UniChem for chemical match using the InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WWZKQHOCKIZLMA
Wikipedia Octanoic_acid