Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6052162

Structure

InChI Key RIRHRDQSVNKELB-UHFFFAOYSA-N
Smiles O=C(OC)C1C2CCC(C2)C1(C)C
InChI
InChI=1/C11H18O2/c1-11(2)8-5-4-7(6-8)9(11)10(12)13-3/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O2
Molecular Weight 182.13
AlogP 2.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 52557-97-8
NORMAN SUSDAT
PubChem 575405