ethanal; methyl 4,4-dimethyl-3-oxidanylidene-hexanoate; oxidanylidenetitanium

Systemtic Name: ethanal; methyl 4,4-dimethyl-3-oxidanylidene-hexanoate; oxidanylidenetitanium Openeye Name: acetaldehyde; methyl 4,4-dimethyl-3-oxo-hexanoate; oxotitanium CAS Name: acetaldehyde; 4,4-dimethyl-3-oxohexanoic acid methyl ester; oxotitanium IUPAC Name: acetaldehyde; methyl 4,4-dimethyl-3-oxohexanoate; oxotitanium Traditional Name: acetaldehyde; 3-keto-4,4-dimethyl-hexanoic acid methyl ester; ketotitanium Formula: C20H36O8Ti MolecularWeight: 452.36204

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C(=O)CC(=O)OC.CCC(C)(C)C(=O)CC(=O)OC.CC=O.O=[Ti]

Isomeric SMILES

CCC(C)(C)C(=O)CC(=O)OC.CCC(C)(C)C(=O)CC(=O)OC.CC=O.O=[Ti]

InChI

InChI=1S/2C9H16O3.C2H4O.O.Ti/c2*1-5-9(2,3)7(10)6-8(11)12-4;1-2-3;;/h2*5-6H2,1-4H3;2H,1H3;;