octanol   

GtoPdb Ligand ID: 4278

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 20.23
Molecular weight 130.14
XLogP 3.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCO
Isomeric SMILES CCCCCCCCO
InChI InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChI Key KBPLFHHGFOOTCA-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
octan-1-ol
Database Links
CAS Registry No. 29063-28-3 (source: Scifinder)
ChEMBL Ligand CHEMBL26215
GtoPdb PubChem SID 178101095
PubChem CID 957
RCSB PDB Ligand OC9
Search Google for chemical match using the InChIKey KBPLFHHGFOOTCA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KBPLFHHGFOOTCA
Search UniChem for chemical match using the InChIKey KBPLFHHGFOOTCA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KBPLFHHGFOOTCA
Wikipedia Octanol