(E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; [2-oxidanyl-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]propyl]-propan-2-yl-azanium

Systemtic Name: (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate; [2-oxidanyl-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]propyl]-propan-2-yl-azanium Openeye Name: (E)-4-hydroxy-4-oxo-but-2-enoate; [2-hydroxy-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]propyl]-isopropyl-ammonium CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; [2-hydroxy-3-[[4-(1-oxopropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]propyl]-propan-2-ylammonium IUPAC Name: (E)-4-hydroxy-4-oxobut-2-enoate; [2-hydroxy-3-[(4-propanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]propyl]-propan-2-ylazanium Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; [2-hydroxy-3-[(4-propionyl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]propyl]-isopropyl-ammonium Formula: C21H30N2O8 MolecularWeight: 438.4715

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCOC2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCC(=O)N1CCOC2=C1C=C(C=C2)OCC(C[NH2+]C(C)C)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C17H26N2O4.C4H4O4/c1-4-17(21)19-7-8-22-16-6-5-14(9-15(16)19)23-11-13(20)10-18-12(2)3;5-3(6)1-2-4(7)8/h5-6,9,12-13,18,20H,4,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+