calcium methoxycarbonyl methyl carbonate

C4H6CaO5+2 — CID 139594249

IUPACcalcium methoxycarbonyl methyl carbonate
SMILESCOC(=O)OC(=O)OC.[Ca+2]
InChIInChI=1S/C4H6O5.Ca/c1-7-3(5)9-4(6)8-2;/h1-2H3;/q;+2
InChIKeyAVXMONSBLJKECJ-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.16
Rot. Bonds

About calcium methoxycarbonyl methyl carbonate

calcium methoxycarbonyl methyl carbonate (PubChem CID 139594249) has the molecular formula C4H6CaO5+2 and a molecular weight of 174.16 g/mol. Its IUPAC name is calcium methoxycarbonyl methyl carbonate.

Molecular Properties

Compound Namecalcium methoxycarbonyl methyl carbonate
PubChem CID139594249
Molecular FormulaC4H6CaO5+2
Molecular Weight174.16 g/mol
Exact Mass173.98
IUPAC Namecalcium methoxycarbonyl methyl carbonate
SMILESCOC(=O)OC(=O)OC.[Ca+2]
InChIInChI=1S/C4H6O5.Ca/c1-7-3(5)9-4(6)8-2;/h1-2H3;/q;+2
InChIKeyAVXMONSBLJKECJ-UHFFFAOYSA-N
XLogP0.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium methoxycarbonyl methyl carbonate?
The IUPAC name of calcium methoxycarbonyl methyl carbonate (CID 139594249) is calcium methoxycarbonyl methyl carbonate.
What is the SMILES notation for calcium methoxycarbonyl methyl carbonate?
The canonical SMILES for calcium methoxycarbonyl methyl carbonate is COC(=O)OC(=O)OC.[Ca+2].
What is the InChIKey of calcium methoxycarbonyl methyl carbonate?
The InChIKey is AVXMONSBLJKECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.Ca/c1-7-3(5)9-4(6)8-2;/h1-2H3;/q;+2.
What are the key properties of calcium methoxycarbonyl methyl carbonate?
calcium methoxycarbonyl methyl carbonate has a molecular weight of 174.16 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium methoxycarbonyl methyl carbonate is sourced from PubChem (CID 139594249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).