2-ethanoylpent-4-enoate; propan-2-olate; titanium(4+)

Systemtic Name: 2-ethanoylpent-4-enoate; propan-2-olate; titanium(4+) Openeye Name: 2-acetylpent-4-enoate; propan-2-olate; titanium(4+) CAS Name: 2-acetyl-4-pentenoate; 2-propanolate; titanium(4+) IUPAC Name: 2-acetylpent-4-enoate; propan-2-olate; titanium(4+) Traditional Name: 2-acetylpent-4-enoate; propan-2-olate; titanium(4+) Formula: C52H92O20Ti3 MolecularWeight: 1180.87588

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].[Ti+4].[Ti+4].[Ti+4]

Isomeric SMILES

CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].CC(=O)C(CC=C)C(=O)[O-].[Ti+4].[Ti+4].[Ti+4]

InChI

InChI=1S/4C7H10O3.8C3H7O.3Ti/c4*1-3-4-6(5(2)8)7(9)10;8*1-3(2)4;;;/h4*3,6H,1,4H2,2H3,(H,9,10);8*3H,1-2H3;;;/q;;;;8*-1;3*+4/p-4