(Z)-2,2,6,6-tetramethyl-5-oxidanyl-hept-4-en-3-one; titanium; dihydrate

Systemtic Name: (Z)-2,2,6,6-tetramethyl-5-oxidanyl-hept-4-en-3-one; titanium; dihydrate Openeye Name: (Z)-5-hydroxy-2,2,6,6-tetramethyl-hept-4-en-3-one; titanium; dihydrate CAS Name: (Z)-5-hydroxy-2,2,6,6-tetramethyl-4-hepten-3-one; titanium; dihydrate IUPAC Name: (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one; titanium; dihydrate Traditional Name: (Z)-5-hydroxy-2,2,6,6-tetramethyl-hept-4-en-3-one; titanium; dihydrate Formula: C44H84O10Ti2 MolecularWeight: 868.86576

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.O.O.[Ti].[Ti]

InChI

InChI=1S/4C11H20O2.2H2O.2Ti/c4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h4*7,12H,1-6H3;2*1H2;;/b4*8-7-;;;;