Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q33X7SRN9F
EPA CompTox DTXSID40241319

Structure

InChI Key ALNNWLSGANVQOZ-UHFFFAOYSA-N
Smiles CCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H31NO4/c1-10-13-14(16(21)23-18(4,5)6)11(2)20-12(3)15(13)17(22)24-19(7,8)9/h13,20H,10H2,1-9H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H31N1O4
Molecular Weight 337.23
AlogP 3.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 64.63
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 94266-08-7
NORMAN SUSDAT
FDA SRS Q33X7SRN9F
PubChem 216404
ChemSpider 187579.0