Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90913559

Structure

InChI Key PVOXDQPDUIZDLB-UHFFFAOYSA-N
Smiles O=C(OC(C)C(C)CCC=C(C)C)CC
InChI
InChI=1/C13H24O2/c1-6-13(14)15-12(5)11(4)9-7-8-10(2)3/h8,11-12H,6-7,9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O2
Molecular Weight 212.18
AlogP 3.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 97889-96-8
NORMAN SUSDAT
PubChem 113423