calcium bis(propan-2-olate)

C6H14CaO2 — CID 11389540

IUPACcalcium bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].[Ca+2]
InChIInChI=1S/2C3H7O.Ca/c2*1-3(2)4;/h2*3H,1-2H3;/q2*-1;+2
InChIKeyMMLSWLZTJDJYJH-UHFFFAOYSA-N
MW158.25 g/mol
LogP-0.87
Rot. Bonds

About calcium bis(propan-2-olate)

calcium bis(propan-2-olate) (PubChem CID 11389540) has the molecular formula C6H14CaO2 and a molecular weight of 158.25 g/mol. Its IUPAC name is calcium bis(propan-2-olate).

Molecular Properties

Compound Namecalcium bis(propan-2-olate)
PubChem CID11389540
Molecular FormulaC6H14CaO2
Molecular Weight158.25 g/mol
Exact Mass158.06
IUPAC Namecalcium bis(propan-2-olate)
SMILESCC(C)[O-].CC(C)[O-].[Ca+2]
InChIInChI=1S/2C3H7O.Ca/c2*1-3(2)4;/h2*3H,1-2H3;/q2*-1;+2
InChIKeyMMLSWLZTJDJYJH-UHFFFAOYSA-N
XLogP-0.87
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of calcium bis(propan-2-olate)?
The IUPAC name of calcium bis(propan-2-olate) (CID 11389540) is calcium bis(propan-2-olate).
What is the SMILES notation for calcium bis(propan-2-olate)?
The canonical SMILES for calcium bis(propan-2-olate) is CC(C)[O-].CC(C)[O-].[Ca+2].
What is the InChIKey of calcium bis(propan-2-olate)?
The InChIKey is MMLSWLZTJDJYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7O.Ca/c2*1-3(2)4;/h2*3H,1-2H3;/q2*-1;+2.
What are the key properties of calcium bis(propan-2-olate)?
calcium bis(propan-2-olate) has a molecular weight of 158.25 g/mol, XLogP of -0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(propan-2-olate) is sourced from PubChem (CID 11389540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).