Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID701004886

Structure

InChI Key MSBRSFQZKZOPDR-UHFFFAOYSA-N
Smiles O=C(OC)CC1CC(C(=O)C1CCCC)C
InChI
InChI=1/C13H22O3/c1-4-5-6-11-10(8-12(14)16-3)7-9(2)13(11)15/h9-11H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O3
Molecular Weight 226.16
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84604-48-8
NORMAN SUSDAT
PubChem 21149606