Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LC83KCP7CC
EPA CompTox DTXSID90241400

Structure

InChI Key JEQOQDNQQSEKIA-UHFFFAOYSA-N
Smiles CCCCCOc1c(OC)cc(CC=C)cc1
InChI
InChI=1S/C15H22O2/c1-4-6-7-11-17-14-10-9-13(8-5-2)12-15(14)16-3/h5,9-10,12H,2,4,6-8,11H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O2
Molecular Weight 234.16
AlogP 3.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 18.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94291-83-5
NORMAN SUSDAT
FDA SRS LC83KCP7CC
PubChem 3024287
ChemSpider 2290250.0