Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00888002

Structure

InChI Key QIKFHKJUSSWJJF-UHFFFAOYSA-N
Smiles CC1CC(O)CC(C1)CC2CC=C(C)C2(C)C
InChI
InChI=1S/C16H28O/c1-11-7-13(10-15(17)8-11)9-14-6-5-12(2)16(14,3)4/h5,11,13-15,17H,6-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28O1
Molecular Weight 236.21
AlogP 4.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71820-51-4
NORMAN SUSDAT
PubChem 172905
ChemSpider 150998.0