dicalcium;dicarboxy oxalate;hydride

C4H6Ca2O8 — CID 173334486

IUPACdicalcium;dicarboxy oxalate;hydride
SMILESO=C(O)OC(=O)C(=O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H2O8.2Ca.4H/c5-1(11-3(7)8)2(6)12-4(9)10;;;;;;/h(H,7,8)(H,9,10);;;;;;/q;2*+2;4*-1
InChIKeyKUJYSFOFGKRVKY-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.88
Rot. Bonds

About dicalcium;dicarboxy oxalate;hydride

dicalcium;dicarboxy oxalate;hydride (PubChem CID 173334486) has the molecular formula C4H6Ca2O8 and a molecular weight of 262.24 g/mol. Its IUPAC name is dicalcium;dicarboxy oxalate;hydride.

Molecular Properties

Compound Namedicalcium;dicarboxy oxalate;hydride
PubChem CID173334486
Molecular FormulaC4H6Ca2O8
Molecular Weight262.24 g/mol
Exact Mass261.93
IUPAC Namedicalcium;dicarboxy oxalate;hydride
SMILESO=C(O)OC(=O)C(=O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C4H2O8.2Ca.4H/c5-1(11-3(7)8)2(6)12-4(9)10;;;;;;/h(H,7,8)(H,9,10);;;;;;/q;2*+2;4*-1
InChIKeyKUJYSFOFGKRVKY-UHFFFAOYSA-N
XLogP-0.88
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
2-O-amino 1-O-carboxy oxalate
CID 155682346
carboxy hydrogen carbonate;hydrochloride
CID 141485807
dicarboxy carbonate
CID 18671322
dicalcium;carboxyoxy hydrogen carbonate;hydride
CID 173048149
magnesium;bis(barium(2+));dicarboxy carbonate;hydride
CID 174349687
disodium;copper;dicarboxy carbonate;hydride
CID 175456993
dipotassium;azane;hydride;2-(2-oxalooxy-2-oxoacetyl)oxy-2-oxoacetic acid
CID 173339501
disodium;carboxy acetate;hydride
CID 173364721
dicarboxy carbonate;manganese
CID 174775106
magnesium;alumanyl hydrogen carbonate;hydride
CID 173054803
calcium;chloro hydrogen carbonate;hydride
CID 174258358

Frequently Asked Questions

What is the IUPAC name of dicalcium;dicarboxy oxalate;hydride?
The IUPAC name of dicalcium;dicarboxy oxalate;hydride (CID 173334486) is dicalcium;dicarboxy oxalate;hydride.
What is the SMILES notation for dicalcium;dicarboxy oxalate;hydride?
The canonical SMILES for dicalcium;dicarboxy oxalate;hydride is O=C(O)OC(=O)C(=O)OC(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;dicarboxy oxalate;hydride?
The InChIKey is KUJYSFOFGKRVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2O8.2Ca.4H/c5-1(11-3(7)8)2(6)12-4(9)10;;;;;;/h(H,7,8)(H,9,10);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;dicarboxy oxalate;hydride?
dicalcium;dicarboxy oxalate;hydride has a molecular weight of 262.24 g/mol, XLogP of -0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;dicarboxy oxalate;hydride is sourced from PubChem (CID 173334486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).