(2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-methoxy-4-oxidanylidene-but-2-en-2-yl]azaniumyl]ethanoate

Systemtic Name: (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-methoxy-4-oxidanylidene-but-2-en-2-yl]azaniumyl]ethanoate Openeye Name: (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-3-methoxy-1-methyl-3-oxo-prop-1-enyl]ammonio]acetate CAS Name: (2S)-2-(1-cyclohexa-1,4-dienyl)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]ammonio]acetate IUPAC Name: (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]azaniumyl]acetate Traditional Name: (2S)-2-cyclohexa-1,4-dien-1-yl-2-[[(E)-3-keto-3-methoxy-1-methyl-prop-1-enyl]ammonio]acetate Formula: C13H17NO4 MolecularWeight: 251.27838

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)OC)[NH2+]C(C1=CCC=CC1)C(=O)[O-]

Isomeric SMILES

C/C(=C\C(=O)OC)/[NH2+][C@@H](C1=CCC=CC1)C(=O)[O-]

InChI

InChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)/b9-8+/t12-/m0/s1