Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QK46AS6DOT
EPA CompTox DTXSID00161761

Structure

InChI Key PELLUIPPBKHUAB-UHFFFAOYSA-N
Smiles O=C(OC1CC(C)CCC1C(C)C)CC
InChI
InChI=1/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 141553-01-7
NORMAN SUSDAT
FDA SRS QK46AS6DOT