Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888451

Structure

InChI Key FWQHAOBZTWZRCE-UHFFFAOYSA-N
Smiles O=C1CC2C(CC1(C)CC=C(C)C)C2(C)C
InChI
InChI=1/C15H24O/c1-10(2)6-7-15(5)9-12-11(8-13(15)16)14(12,3)4/h6,11-12H,7-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24O
Molecular Weight 220.18
AlogP 3.98
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 74499-59-5
NORMAN SUSDAT
PubChem 173289