Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401005035

Structure

InChI Key SGAQPQHTGWRULN-UHFFFAOYSA-N
Smiles O=C(OC1=CC=C(C=C1OC)CC=C)C(C)CC
InChI
InChI=1/C15H20O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5,8-11H,1,6-7H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.14
AlogP 3.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84731-73-7
NORMAN SUSDAT
PubChem 16205520