Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071824

Structure

InChI Key MBUYSYKXSMTIPP-UHFFFAOYSA-N
Smiles C=CCOC(=O)COC1CCCCC1
InChI
InChI=1S/C11H18O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2,10H,1,3-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O3
Molecular Weight 198.13
AlogP 2.06
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68901-15-5
NORMAN SUSDAT
PubChem 111727
ChemSpider 100208.0