Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80889173

Structure

InChI Key NJQDALIDWNJDSW-UHFFFAOYSA-N
Smiles CC1C(C2=C(C1(C)C)C3C(CC2)COCO3)(C)C
InChI
InChI=1S/C16H26O2/c1-10-15(2,3)12-7-6-11-8-17-9-18-14(11)13(12)16(10,4)5/h10-11,14H,6-9H2,1-5H3/t10-,11+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26O2
Molecular Weight 250.19
AlogP 3.77
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 365411-50-3
NORMAN SUSDAT
PubChem 15552386
ChemSpider 19489003.0