calcium;propanedioic acid;dichloride

C3H4CaCl2O4 — CID 172710665

IUPACcalcium;propanedioic acid;dichloride
SMILESO=C(O)CC(=O)O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H4O4.Ca.2ClH/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);;2*1H/q;+2;;/p-2
InChIKeyFEYBNPYEUMAFMP-UHFFFAOYSA-L
MW215.04 g/mol
LogP-6.83
Rot. Bonds2

About calcium;propanedioic acid;dichloride

calcium;propanedioic acid;dichloride (PubChem CID 172710665) has the molecular formula C3H4CaCl2O4 and a molecular weight of 215.04 g/mol. Its IUPAC name is calcium;propanedioic acid;dichloride.

Molecular Properties

Compound Namecalcium;propanedioic acid;dichloride
PubChem CID172710665
Molecular FormulaC3H4CaCl2O4
Molecular Weight215.04 g/mol
Exact Mass213.91
IUPAC Namecalcium;propanedioic acid;dichloride
SMILESO=C(O)CC(=O)O.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C3H4O4.Ca.2ClH/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);;2*1H/q;+2;;/p-2
InChIKeyFEYBNPYEUMAFMP-UHFFFAOYSA-L
XLogP-6.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-6.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;propanedioic acid;dichloride?
The IUPAC name of calcium;propanedioic acid;dichloride (CID 172710665) is calcium;propanedioic acid;dichloride.
What is the SMILES notation for calcium;propanedioic acid;dichloride?
The canonical SMILES for calcium;propanedioic acid;dichloride is O=C(O)CC(=O)O.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;propanedioic acid;dichloride?
The InChIKey is FEYBNPYEUMAFMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O4.Ca.2ClH/c4-2(5)1-3(6)7;;;/h1H2,(H,4,5)(H,6,7);;2*1H/q;+2;;/p-2.
What are the key properties of calcium;propanedioic acid;dichloride?
calcium;propanedioic acid;dichloride has a molecular weight of 215.04 g/mol, XLogP of -6.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;propanedioic acid;dichloride is sourced from PubChem (CID 172710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).