Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID901004749

Structure

InChI Key PVRRNOXJDZFUFX-UHFFFAOYSA-N
Smiles O=C(OCC)C1OC1C2CC=C(CCC=C(C)C)CC2
InChI
InChI=1/C17H26O3/c1-4-19-17(18)16-15(20-16)14-10-8-13(9-11-14)7-5-6-12(2)3/h6,8,14-16H,4-5,7,9-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O3
Molecular Weight 278.19
AlogP 3.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 38.83
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 84473-79-0
NORMAN SUSDAT
PubChem 5743839