but-2-enedioic acid; 1-[3-(hydroxymethyl)-4-(2-oxidanyl-3-piperidin-1-yl-propoxy)phenyl]ethanone

Systemtic Name: but-2-enedioic acid; 1-[3-(hydroxymethyl)-4-(2-oxidanyl-3-piperidin-1-yl-propoxy)phenyl]ethanone Openeye Name: but-2-enedioic acid; 1-[3-(hydroxymethyl)-4-[2-hydroxy-3-(1-piperidyl)propoxy]phenyl]ethanone CAS Name: but-2-enedioic acid; 1-[3-(hydroxymethyl)-4-[2-hydroxy-3-(1-piperidinyl)propoxy]phenyl]ethanone IUPAC Name: but-2-enedioic acid; 1-[3-(hydroxymethyl)-4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone Traditional Name: but-2-enedioic acid; 1-[4-(2-hydroxy-3-piperidino-propoxy)-3-methylol-phenyl]ethanone Formula: C21H29NO8 MolecularWeight: 423.45686

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=C(C=C1)OCC(CN2CCCCC2)O)CO.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(=O)C1=CC(=C(C=C1)OCC(CN2CCCCC2)O)CO.C(=CC(=O)O)C(=O)O

InChI

InChI=1S/C17H25NO4.C4H4O4/c1-13(20)14-5-6-17(15(9-14)11-19)22-12-16(21)10-18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h5-6,9,16,19,21H,2-4,7-8,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)