Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071094

Structure

InChI Key VSXNZWYZIJDUSW-UHFFFAOYSA-N
Smiles CCCCCCCc1ccc(cc1)C(=O)OC
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17-2/h9-12H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22O2
Molecular Weight 234.16
AlogP 3.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68109-90-0
NORMAN SUSDAT
PubChem 106600
ChemSpider 95950.0