dicalcium;carboxy hydrogen carbonate;hydride

C2H6Ca2O5 — CID 174530537

IUPACdicalcium;carboxy hydrogen carbonate;hydride
SMILESO=C(O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C2H2O5.2Ca.4H/c3-1(4)7-2(5)6;;;;;;/h(H,3,4)(H,5,6);;;;;;/q;2*+2;4*-1
InChIKeyGHRBUPBZXJZDEH-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.05
Rot. Bonds

About dicalcium;carboxy hydrogen carbonate;hydride

dicalcium;carboxy hydrogen carbonate;hydride (PubChem CID 174530537) has the molecular formula C2H6Ca2O5 and a molecular weight of 190.22 g/mol. Its IUPAC name is dicalcium;carboxy hydrogen carbonate;hydride.

Molecular Properties

Compound Namedicalcium;carboxy hydrogen carbonate;hydride
PubChem CID174530537
Molecular FormulaC2H6Ca2O5
Molecular Weight190.22 g/mol
Exact Mass189.95
IUPAC Namedicalcium;carboxy hydrogen carbonate;hydride
SMILESO=C(O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C2H2O5.2Ca.4H/c3-1(4)7-2(5)6;;;;;;/h(H,3,4)(H,5,6);;;;;;/q;2*+2;4*-1
InChIKeyGHRBUPBZXJZDEH-UHFFFAOYSA-N
XLogP0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicalcium;carboxy hydrogen carbonate;hydride?
The IUPAC name of dicalcium;carboxy hydrogen carbonate;hydride (CID 174530537) is dicalcium;carboxy hydrogen carbonate;hydride.
What is the SMILES notation for dicalcium;carboxy hydrogen carbonate;hydride?
The canonical SMILES for dicalcium;carboxy hydrogen carbonate;hydride is O=C(O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;carboxy hydrogen carbonate;hydride?
The InChIKey is GHRBUPBZXJZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O5.2Ca.4H/c3-1(4)7-2(5)6;;;;;;/h(H,3,4)(H,5,6);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;carboxy hydrogen carbonate;hydride?
dicalcium;carboxy hydrogen carbonate;hydride has a molecular weight of 190.22 g/mol, XLogP of 0.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;carboxy hydrogen carbonate;hydride is sourced from PubChem (CID 174530537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).