Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90913670

Structure

InChI Key BAXDUIVVBWNUFA-UHFFFAOYSA-N
Smiles O=C1C(=C2CCC(C)CC2C(C1)C(C)C)C
InChI
InChI=1/C15H24O/c1-9(2)13-8-15(16)11(4)12-6-5-10(3)7-14(12)13/h9-10,13-14H,5-8H2,1-4H3

Physicochemical Descriptors

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

Cross References

Resources Reference
CAS NUMBER 97752-22-2
NORMAN SUSDAT
PubChem 113418