3-carboxy-3-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; (4-prop-2-enoxy-3,5-dipropyl-phenyl)methylazanium

Systemtic Name: 3-carboxy-3-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; (4-prop-2-enoxy-3,5-dipropyl-phenyl)methylazanium Openeye Name: (4-allyloxy-3,5-dipropyl-phenyl)methylammonium; 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxo-butanoate CAS Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; (4-prop-2-enoxy-3,5-dipropylphenyl)methylammonium IUPAC Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; (4-prop-2-enoxy-3,5-dipropylphenyl)methylazanium Traditional Name: (4-allyloxy-3,5-dipropyl-benzyl)ammonium; 3-carboxy-4-hydroxy-4-keto-3-methylol-butyrate Formula: C22H33NO8 MolecularWeight: 439.49932

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH3+].C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O

Isomeric SMILES

CCCC1=CC(=CC(=C1OCC=C)CCC)C[NH3+].C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O

InChI

InChI=1S/C16H25NO.C6H8O7/c1-4-7-14-10-13(12-17)11-15(8-5-2)16(14)18-9-6-3;7-2-6(4(10)11,5(12)13)1-3(8)9/h6,10-11H,3-5,7-9,12,17H2,1-2H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)