(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-propan-2-yl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-propan-2-yl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (E)-4-hydroxy-4-oxo-but-2-enoate; isopropyl-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ammonium CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-propan-2-ylammonium IUPAC Name: (E)-4-hydroxy-4-oxobut-2-enoate; (7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-propan-2-ylazanium Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; isopropyl-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ammonium Formula: C18H25NO5 MolecularWeight: 335.3948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OCCCC2[NH2+]C(C)C.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)OCCCC2[NH2+]C(C)C.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C14H21NO.C4H4O4/c1-10(2)15-13-5-4-8-16-14-7-6-11(3)9-12(13)14;5-3(6)1-2-4(7)8/h6-7,9-10,13,15H,4-5,8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+