Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1052080

Structure

InChI Key CUIWFRIESJGBPX-UHFFFAOYNA-N
Smiles CC(O)CC(C)CCC=C(C)C
InChI
InChI=1S/C11H22O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,10-12H,5,7-8H2,1-4H3/t10-,11+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O1
Molecular Weight 170.17
AlogP 3.14
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 40596-76-7
NORMAN SUSDAT
ChemSpider 142607.0