Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072629

Structure

InChI Key HAQZXWILUDCVSQ-UHFFFAOYSA-N
Smiles O=C(OC(=C)CC)COCCC(C)C
InChI
InChI=1/C11H20O3/c1-5-10(4)14-11(12)8-13-7-6-9(2)3/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H20O3
Molecular Weight 200.14
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 72894-11-2
NORMAN SUSDAT
PubChem 20839562
ChemSpider 57524460.0