Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6ZQ9AGD3IS
EPA CompTox DTXSID101301436

Structure

InChI Key BSKRYZBCMPUFRS-WEVVVXLNSA-N
Smiles CCCCCCOC(=O)C(C)C=CC
InChI
InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22O2
Molecular Weight 198.16
AlogP 3.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 58625-95-9
NORMAN SUSDAT
FDA SRS 6ZQ9AGD3IS