calcium bis(1-methoxyethanolate)

C6H14CaO4 — CID 87075462

IUPACcalcium bis(1-methoxyethanolate)
SMILESCOC(C)[O-].COC(C)[O-].[Ca+2]
InChIInChI=1S/2C3H7O2.Ca/c2*1-3(4)5-2;/h2*3H,1-2H3;/q2*-1;+2
InChIKeyRBELYKASOXBOFX-UHFFFAOYSA-N
MW190.25 g/mol
LogP-1.70
Rot. Bonds2

About calcium bis(1-methoxyethanolate)

calcium bis(1-methoxyethanolate) (PubChem CID 87075462) has the molecular formula C6H14CaO4 and a molecular weight of 190.25 g/mol. Its IUPAC name is calcium bis(1-methoxyethanolate).

Molecular Properties

Compound Namecalcium bis(1-methoxyethanolate)
PubChem CID87075462
Molecular FormulaC6H14CaO4
Molecular Weight190.25 g/mol
Exact Mass190.05
IUPAC Namecalcium bis(1-methoxyethanolate)
SMILESCOC(C)[O-].COC(C)[O-].[Ca+2]
InChIInChI=1S/2C3H7O2.Ca/c2*1-3(4)5-2;/h2*3H,1-2H3;/q2*-1;+2
InChIKeyRBELYKASOXBOFX-UHFFFAOYSA-N
XLogP-1.70
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(1-methoxyethanolate)?
The IUPAC name of calcium bis(1-methoxyethanolate) (CID 87075462) is calcium bis(1-methoxyethanolate).
What is the SMILES notation for calcium bis(1-methoxyethanolate)?
The canonical SMILES for calcium bis(1-methoxyethanolate) is COC(C)[O-].COC(C)[O-].[Ca+2].
What is the InChIKey of calcium bis(1-methoxyethanolate)?
The InChIKey is RBELYKASOXBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7O2.Ca/c2*1-3(4)5-2;/h2*3H,1-2H3;/q2*-1;+2.
What are the key properties of calcium bis(1-methoxyethanolate)?
calcium bis(1-methoxyethanolate) has a molecular weight of 190.25 g/mol, XLogP of -1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(1-methoxyethanolate) is sourced from PubChem (CID 87075462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).