cyclopentane; 2-methyl-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-ol; zirconium(2+); hydrate

Systemtic Name: cyclopentane; 2-methyl-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-ol; zirconium(2+); hydrate Openeye Name: 1-tert-butoxy-2-methyl-prop-1-en-1-ol; cyclopentane; zirconium(2+); hydrate CAS Name: cyclopentane; 2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-propen-1-ol; zirconium(2+); hydrate IUPAC Name: cyclopentane; 2-methyl-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-ol; zirconium(2+); hydrate Traditional Name: 1-tert-butoxy-2-methyl-prop-1-en-1-ol; cyclopentane; zirconium(2+); hydrate Formula: C36H54O5Zr2+4 MolecularWeight: 749.25896

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C(O)OC(C)(C)C)C.CC(=C(O)OC(C)(C)C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.O.[Zr+2].[Zr+2]

Isomeric SMILES

CC(=C(O)OC(C)(C)C)C.CC(=C(O)OC(C)(C)C)C.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.O.[Zr+2].[Zr+2]

InChI

InChI=1S/2C8H16O2.4C5H5.H2O.2Zr/c2*1-6(2)7(9)10-8(3,4)5;4*1-2-4-5-3-1;;;/h2*9H,1-5H3;4*1-5H;1H2;;/q;;;;;;;2*+2