octadecanoate; 1-phenylbutane-1,3-dione; titanium(4+)

Systemtic Name: octadecanoate; 1-phenylbutane-1,3-dione; titanium(4+) Openeye Name: octadecanoate; 1-phenylbutane-1,3-dione; titanium(4+) CAS Name: octadecanoate; 1-phenylbutane-1,3-dione; titanium(4+) IUPAC Name: octadecanoate; 1-phenylbutane-1,3-dione; titanium(4+) Traditional Name: 1-phenylbutane-1,3-dione; stearate; titanium(4+) Formula: C56H88O8Ti MolecularWeight: 937.16012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.[Ti+4]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CC(=O)[CH-]C(=O)C1=CC=CC=C1.CC(=O)[CH-]C(=O)C1=CC=CC=C1.[Ti+4]

InChI

InChI=1S/2C18H36O2.2C10H9O2.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-17H2,1H3,(H,19,20);2*2-7H,1H3;/q;;2*-1;+4/p-2