(1-methylpiperidin-1-ium-3-yl)-phenyl-methanone; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: (1-methylpiperidin-1-ium-3-yl)-phenyl-methanone; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; (1-methylpiperidin-1-ium-3-yl)-phenyl-methanone CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; (1-methyl-3-piperidin-1-iumyl)-phenylmethanone IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; (1-methylpiperidin-1-ium-3-yl)-phenylmethanone Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; (1-methylpiperidin-1-ium-3-yl)-phenyl-methanone Formula: C17H21NO5 MolecularWeight: 319.35234

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCC(C1)C(=O)C2=CC=CC=C2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+]1CCCC(C1)C(=O)C2=CC=CC=C2.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C13H17NO.C4H4O4/c1-14-9-5-8-12(10-14)13(15)11-6-3-2-4-7-11;5-3(6)1-2-4(7)8/h2-4,6-7,12H,5,8-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-