Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60885931

Structure

InChI Key TWUIRVFTSHQTGA-UHFFFAOYSA-N
Smiles O=C(C=CCC1CC=C(C)C1(C)C)CC
InChI
InChI=1/C14H22O/c1-5-13(15)8-6-7-12-10-9-11(2)14(12,3)4/h6,8-9,12H,5,7,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O
Molecular Weight 206.17
AlogP 3.9
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 65113-96-4
NORMAN SUSDAT
PubChem 103211