(E)-but-2-enedioic acid; 2-ethylbutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

Systemtic Name: (E)-but-2-enedioic acid; 2-ethylbutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate Openeye Name: 2-ethylbutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate; fumaric acid CAS Name: (E)-2-butenedioic acid; 1,2,3,6-tetrahydropyridine-4-carboxylic acid (2-ethyl-1-oxobutoxy)methyl ester IUPAC Name: (E)-but-2-enedioic acid; 2-ethylbutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate Traditional Name: fumaric acid; 1,2,3,6-tetrahydropyridine-4-carboxylic acid 2-ethylbutanoyloxymethyl ester Formula: C17H25NO8 MolecularWeight: 371.3823

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)C(=O)OCOC(=O)C1=CCNCC1.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC(CC)C(=O)OCOC(=O)C1=CCNCC1.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H21NO4.C4H4O4/c1-3-10(4-2)12(15)17-9-18-13(16)11-5-7-14-8-6-11;5-3(6)1-2-4(7)8/h5,10,14H,3-4,6-9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+