calcium;hexakis(propan-2-olate);zirconium(4+)

C18H42CaO6Zr — CID 102602388

IUPACcalcium;hexakis(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ca+2].[Zr+4]
InChIInChI=1S/6C3H7O.Ca.Zr/c6*1-3(2)4;;/h6*3H,1-2H3;;/q6*-1;+2;+4
InChIKeyVGAKIAWXLKTFPJ-UHFFFAOYSA-N
MW485.83 g/mol
LogP-1.85
Rot. Bonds

About calcium;hexakis(propan-2-olate);zirconium(4+)

calcium;hexakis(propan-2-olate);zirconium(4+) (PubChem CID 102602388) has the molecular formula C18H42CaO6Zr and a molecular weight of 485.83 g/mol. Its IUPAC name is calcium;hexakis(propan-2-olate);zirconium(4+).

Molecular Properties

Compound Namecalcium;hexakis(propan-2-olate);zirconium(4+)
PubChem CID102602388
Molecular FormulaC18H42CaO6Zr
Molecular Weight485.83 g/mol
Exact Mass484.17
IUPAC Namecalcium;hexakis(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ca+2].[Zr+4]
InChIInChI=1S/6C3H7O.Ca.Zr/c6*1-3(2)4;;/h6*3H,1-2H3;;/q6*-1;+2;+4
InChIKeyVGAKIAWXLKTFPJ-UHFFFAOYSA-N
XLogP-1.85
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.83
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Zirconium(4+) propan-2-olate
CID 3083750
Tungsten(VI) isopropoxide
CID 14419745
2-Propanol, molybdenum(5+) salt (9CI)
CID 138991740
Tetrakis(butan-2-olate);zirconium(4+)
CID 14009702
Tetrakis(butan-2-olate);titanium(4+)
CID 14275556
Tetra(butan-2-yloxy)germane
CID 22722279
Tetrakis(butan-2-olate);hafnium(4+)
CID 14418765
Octakis(propan-2-olate);bis(zirconium(4+))
CID 15813127
Calcium bis(tetra(propan-2-yloxy)alumanuide)
CID 16715765
Pentakis(butan-2-olate);vanadium
CID 18430528
Tetra(butan-2-yloxy)stannane
CID 18764510
Sodium;pentakis(propan-2-olate);zirconium(4+)
CID 21264836

Frequently Asked Questions

What is the IUPAC name of calcium;hexakis(propan-2-olate);zirconium(4+)?
The IUPAC name of calcium;hexakis(propan-2-olate);zirconium(4+) (CID 102602388) is calcium;hexakis(propan-2-olate);zirconium(4+).
What is the SMILES notation for calcium;hexakis(propan-2-olate);zirconium(4+)?
The canonical SMILES for calcium;hexakis(propan-2-olate);zirconium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ca+2].[Zr+4].
What is the InChIKey of calcium;hexakis(propan-2-olate);zirconium(4+)?
The InChIKey is VGAKIAWXLKTFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C3H7O.Ca.Zr/c6*1-3(2)4;;/h6*3H,1-2H3;;/q6*-1;+2;+4.
What are the key properties of calcium;hexakis(propan-2-olate);zirconium(4+)?
calcium;hexakis(propan-2-olate);zirconium(4+) has a molecular weight of 485.83 g/mol, XLogP of -1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexakis(propan-2-olate);zirconium(4+) is sourced from PubChem (CID 102602388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).