Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20960950

Structure

InChI Key LYNCVFJUAUWEAM-UHFFFAOYSA-N
Smiles O=C(OCC1OC(OC1)(C)C(O)C)CCC
InChI
InChI=1/C11H20O5/c1-4-5-10(13)14-6-9-7-15-11(3,16-9)8(2)12/h8-9,12H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O5
Molecular Weight 232.13
AlogP 0.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 64.99
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 40533-68-4
NORMAN SUSDAT
PubChem 11970497