Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60887339

Structure

InChI Key DMSMQGBPJBKXNU-UHFFFAOYSA-N
Smiles O=C(OC(C=C)(C)CCCC(C)C)C
InChI
InChI=1/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68345-17-5
NORMAN SUSDAT
PubChem 109318