Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00180679

Structure

InChI Key CZWVPEYYVZCJLA-ATFAPYMMSA-N
Smiles CC1=C(CC=C)C(=O)CC1OC(=O)[C@@H]1[C@@H](C=C)C1(C)C
InChI
InChI=1S/C17H22O3/c1-6-8-11-10(3)14(9-13(11)18)20-16(19)15-12(7-2)17(15,4)5/h6-7,12,14-15H,1-2,8-9H2,3-5H3/t12-,14-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22O3
Molecular Weight 274.16
AlogP 3.22
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 260359-57-7
NORMAN SUSDAT
PubChem 44150280
ChemSpider 18923353.0