Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067270

Structure

InChI Key OLQOOKYEEAQGPU-UHFFFAOYSA-N
Smiles COC1(C)CCC(CC1)C(=C)C
InChI
InChI=1S/C11H20O/c1-9(2)10-5-7-11(3,12-4)8-6-10/h10H,1,5-8H2,2-4H3/t10-,11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O1
Molecular Weight 168.15
AlogP 3.16
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 26946-68-9
NORMAN SUSDAT
PubChem 117339
ChemSpider 104860.0