AC45594   

GtoPdb Ligand ID: 5422

Synonyms: 4-(heptyloxy)benzolol | 4-heptoxyphenol
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 0
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 29.46
Molecular weight 208.15
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCOc1ccc(cc1)O
Isomeric SMILES CCCCCCCOc1ccc(cc1)O
InChI InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChI Key HZBABTUFXQLADL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(heptyloxy)phenol
Synonyms
4-(heptyloxy)benzolol | 4-heptoxyphenol
Database Links
CAS Registry No. 13037-86-0
ChEMBL Ligand CHEMBL193558
GtoPdb PubChem SID 178102075
PubChem CID 25641
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Tocris
AC 45594
Cat. No. 3043