ethanolate; ethyl 3-(1-adamantyl)-3-oxidanylidene-propanoate; titanium

Systemtic Name: ethanolate; ethyl 3-(1-adamantyl)-3-oxidanylidene-propanoate; titanium Openeye Name: ethanolate; ethyl 3-(1-adamantyl)-3-oxo-propanoate; titanium CAS Name: 3-(1-adamantyl)-3-oxopropanoic acid ethyl ester; ethanolate; titanium IUPAC Name: ethanolate; ethyl 3-(1-adamantyl)-3-oxopropanoate; titanium Traditional Name: 3-(1-adamantyl)-3-keto-propionic acid ethyl ester; ethanolate; titanium Formula: C34H52O8Ti-4 MolecularWeight: 636.63888

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Descriptors Computed from Structure

Canonical SMILES:

CC[O-].CC[O-].CCOC(=O)[CH-]C(=O)C12CC3CC(C1)CC(C3)C2.CCOC(=O)[CH-]C(=O)C12CC3CC(C1)CC(C3)C2.[Ti]

Isomeric SMILES

CC[O-].CC[O-].CCOC(=O)[CH-]C(=O)C12CC3CC(C1)CC(C3)C2.CCOC(=O)[CH-]C(=O)C12CC3CC(C1)CC(C3)C2.[Ti]

InChI

InChI=1S/2C15H21O3.2C2H5O.Ti/c2*1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15;2*1-2-3;/h2*6,10-12H,2-5,7-9H2,1H3;2*2H2,1H3;/q4*-1;