Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90945219

Structure

InChI Key WJHRAVIQWFQMKF-UHFFFAOYSA-N
Smiles OC1CCC(OC1(C)C)(C)C2CC=C(C)CC2
InChI
InChI=1/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H26O2
Molecular Weight 238.19
AlogP 3.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 22567-36-8
NORMAN SUSDAT
PubChem 90806