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

Structure

InChI Key RTLMMYGTTYKHNZ-UHFFFAOYSA-N
Smiles O=CC(=CC(C)CC1CC2CCC1C2)C
InChI
InChI=1/C14H22O/c1-10(5-11(2)9-15)6-14-8-12-3-4-13(14)7-12/h5,9-10,12-14H,3-4,6-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O
Molecular Weight 206.17
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68139-02-6
NORMAN SUSDAT
PubChem 53427250