Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80241318

Structure

InChI Key XGZQMGKQSIMQSW-UHFFFAOYSA-N
Smiles CCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H33NO4/c1-10-11-14-15(17(22)24-19(4,5)6)12(2)21-13(3)16(14)18(23)25-20(7,8)9/h14,21H,10-11H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H33N1O4
Molecular Weight 351.24
AlogP 4.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.63
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 94266-07-6
NORMAN SUSDAT
PubChem 216403
ChemSpider 187578.0