Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10885961

Structure

InChI Key RGCSRKQFSSXYRE-UHFFFAOYSA-N
Smiles OC(C(=CC1=C(C)CCCC1(C)C)C)C
InChI
InChI=1/C14H24O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,12,15H,6-8H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O
Molecular Weight 208.18
AlogP 3.84
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 51595-91-6
NORMAN SUSDAT
PubChem 103499