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octanoic acid   Click here for help

GtoPdb Ligand ID: 4585

Synonyms: C8  | C8:0 | caprylic acid
PDB Ligand
Compound class: Metabolite

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Metabolite
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
LIPID MAPS LMFA01010008
PubChem CID 379
RCSB PDB Ligand OCA
Search Google for chemical match using the InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WWZKQHOCKIZLMA
Search PubMed clinical trials octanoic acid
Search PubMed titles octanoic acid
Search PubMed titles/abstracts octanoic acid
UniChem Compound Search for chemical match using the InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-N
Wikipedia Octanoic_acid

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MedChemExpress
Octanoic acid (links to external site)
Cat. No. HY-41417
Octanoic acid (Standard) (links to external site)
Cat. No. HY-41417R