Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70866837

Structure

InChI Key BZWMNDPUJKKIEE-UHFFFAOYSA-N
Smiles O=C1OC(CC1)C(C)CCCC(OC)(C)C
InChI
InChI=1/C13H24O3/c1-10(11-7-8-12(14)16-11)6-5-9-13(2,3)15-4/h10-11H,5-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H24O3
Molecular Weight 228.17
AlogP 2.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61099-36-3
NORMAN SUSDAT
PubChem 108532