calcium bis(2-methylpropan-2-olate)

C8H18CaO2 — CID 11412803

IUPACcalcium bis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].[Ca+2]
InChIInChI=1S/2C4H9O.Ca/c2*1-4(2,3)5;/h2*1-3H3;/q2*-1;+2
InChIKeyODYJZKDNEJGBSE-UHFFFAOYSA-N
MW186.31 g/mol
LogP-0.09
Rot. Bonds

About calcium bis(2-methylpropan-2-olate)

calcium bis(2-methylpropan-2-olate) (PubChem CID 11412803) has the molecular formula C8H18CaO2 and a molecular weight of 186.31 g/mol. Its IUPAC name is calcium bis(2-methylpropan-2-olate).

Molecular Properties

Compound Namecalcium bis(2-methylpropan-2-olate)
PubChem CID11412803
Molecular FormulaC8H18CaO2
Molecular Weight186.31 g/mol
Exact Mass186.09
IUPAC Namecalcium bis(2-methylpropan-2-olate)
SMILESCC(C)(C)[O-].CC(C)(C)[O-].[Ca+2]
InChIInChI=1S/2C4H9O.Ca/c2*1-4(2,3)5;/h2*1-3H3;/q2*-1;+2
InChIKeyODYJZKDNEJGBSE-UHFFFAOYSA-N
XLogP-0.09
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-methylpropan-2-olate)?
The IUPAC name of calcium bis(2-methylpropan-2-olate) (CID 11412803) is calcium bis(2-methylpropan-2-olate).
What is the SMILES notation for calcium bis(2-methylpropan-2-olate)?
The canonical SMILES for calcium bis(2-methylpropan-2-olate) is CC(C)(C)[O-].CC(C)(C)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-methylpropan-2-olate)?
The InChIKey is ODYJZKDNEJGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9O.Ca/c2*1-4(2,3)5;/h2*1-3H3;/q2*-1;+2.
What are the key properties of calcium bis(2-methylpropan-2-olate)?
calcium bis(2-methylpropan-2-olate) has a molecular weight of 186.31 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-methylpropan-2-olate) is sourced from PubChem (CID 11412803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).