2-ethyl-3-oxidanylidene-butanoate; propan-2-olate; titanium(4+)

Systemtic Name: 2-ethyl-3-oxidanylidene-butanoate; propan-2-olate; titanium(4+) Openeye Name: 2-ethyl-3-oxo-butanoate; propan-2-olate; titanium(4+) CAS Name: 2-ethyl-3-oxobutanoate; 2-propanolate; titanium(4+) IUPAC Name: 2-ethyl-3-oxobutanoate; propan-2-olate; titanium(4+) Traditional Name: 2-ethyl-3-keto-butyrate; propan-2-olate; titanium(4+) Formula: C48H92O20Ti3 MolecularWeight: 1132.83308

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/4C6H10O3.8C3H7O.3Ti/c4*1-3-5(4(2)7)6(8)9;8*1-3(2)4;;;/h4*5H,3H2,1-2H3,(H,8,9);8*3H,1-2H3;;;/q;;;;8*-1;3*+4/p-4