Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60955340

Structure

InChI Key UDVDQPMLLBOKKZ-UHFFFAOYSA-N
Smiles O=CC1(OC=C(CCC)CC1)CCC
InChI
InChI=1/C12H20O2/c1-3-5-11-6-8-12(10-13,7-4-2)14-9-11/h9-10H,3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.15
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 33731-62-3
NORMAN SUSDAT
PubChem 118101