Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10239884

Structure

InChI Key SSZHJUHMUSGBLF-UHFFFAOYSA-N
Smiles CCCCCCC(=O)Oc1c(OC)cc(CC=C)cc1
InChI
InChI=1S/C17H24O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13H,2,4,6-10H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24O3
Molecular Weight 276.17
AlogP 4.3
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 35.53
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 93917-74-9
NORMAN SUSDAT
PubChem 16205865
ChemSpider 2289263.0