Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20241317

Structure

InChI Key ZGAVXRFBMMMOJP-UHFFFAOYSA-N
Smiles CCCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC
InChI
InChI=1S/C17H27NO4/c1-6-9-10-13-14(16(19)21-7-2)11(4)18-12(5)15(13)17(20)22-8-3/h13,18H,6-10H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H27N1O4
Molecular Weight 309.19
AlogP 3.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 64.63
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 94266-06-5
NORMAN SUSDAT
PubChem 216402
ChemSpider 187577.0