octadecan-1-one; oxidanylidenetitanium; propane; prop-2-enal; prop-2-en-1-one; dihydroxide

Systemtic Name: octadecan-1-one; oxidanylidenetitanium; propane; prop-2-enal; prop-2-en-1-one; dihydroxide Openeye Name: octadecan-1-one; oxotitanium; propane; prop-2-enal; prop-2-en-1-one; dihydroxide CAS Name: 1-octadecanone; oxotitanium; propane; 2-propenal; 2-propen-1-one; dihydroxide IUPAC Name: octadecan-1-one; oxotitanium; propane; prop-2-enal; prop-2-en-1-one; dihydroxide Traditional Name: acrolein; ketotitanium; octadecan-1-one; propane; prop-2-en-1-one; dihydroxide Formula: C63H121O8Ti-7 MolecularWeight: 1054.49704

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC[C-]=O.CCCCCCCCCCCCCCCCC[C-]=O.CCCCCCCCCCCCCCCCC[C-]=O.C[CH-]C.C=CC=O.C=C[C-]=O.[OH-].[OH-].O=[Ti]

Isomeric SMILES

CCCCCCCCCCCCCCCCC[C-]=O.CCCCCCCCCCCCCCCCC[C-]=O.CCCCCCCCCCCCCCCCC[C-]=O.C[CH-]C.C=CC=O.C=C[C-]=O.[OH-].[OH-].O=[Ti]

InChI

InChI=1S/3C18H35O.C3H4O.C3H3O.C3H7.2H2O.O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-2-3-4;1-3-2;;;;/h3*2-17H2,1H3;2-3H,1H2;2H,1H2;3H,1-2H3;2*1H2;;/q3*-1;;2*-1;;;;/p-2