Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key WTZJRGZLBBRGOT-UHFFFAOYSA-N
Smiles CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChI
InChI=1S/C21H28O2/c1-3-5-15-21(16-6-4-2,17-7-11-19(22)12-8-17)18-9-13-20(23)14-10-18/h7-14,22-23H,3-6,15-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28O2
Molecular Weight 312.21
AlogP 5.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 40.46
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 57547-76-9
NORMAN SUSDAT
PubChem 21433016
ChemSpider 15475114.0