Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3051595

Structure

InChI Key DASQRZJTRKBKPP-UHFFFAOYNA-N
Smiles CCC(C)C1(C)COC(OC1)C1CCC(=CC1C)C
InChI
InChI=1S/C17H30O2/c1-6-14(4)17(5)10-18-16(19-11-17)15-8-7-12(2)9-13(15)3/h9,13-16H,6-8,10-11H2,1-5H3/t13-,14+,15+,16-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H30O2
Molecular Weight 266.22
AlogP 4.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 117933-89-8
NORMAN SUSDAT
ChemSpider 10660411.0