Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50869023

Structure

InChI Key ODCLBFHKYXZZSM-UHFFFAOYSA-N
Smiles O=C(OC(C)CCO)CCCCCCCC
InChI
InChI=1/C13H26O3/c1-3-4-5-6-7-8-9-13(15)16-12(2)10-11-14/h12,14H,3-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H26O3
Molecular Weight 230.19
AlogP 3.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 46.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 89457-52-3
NORMAN SUSDAT
PubChem 16205670