Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887411

Structure

InChI Key SYSAACBNNCUINP-UHFFFAOYSA-N
Smiles OC(C(=CCC1CC=C(C)C1(C)C)C)C
InChI
InChI=1/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-7,12-13,15H,8-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24O
Molecular Weight 208.18
AlogP 3.7
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68480-04-6
NORMAN SUSDAT
PubChem 109411