dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid

C7H12Ca2O9 — CID 173452418

IUPACdicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)C(=O)OO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C7H8O9.2Ca.4H/c8-3(9)1-2(5(10)11)4(6(12)13)7(14)16-15;;;;;;/h2,4,15H,1H2,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;2*+2;4*-1
InChIKeyWCRVVWOTVNXWPS-UHFFFAOYSA-N
MW320.32 g/mol
LogP-1.43
Rot. Bonds6

About dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid

dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid (PubChem CID 173452418) has the molecular formula C7H12Ca2O9 and a molecular weight of 320.32 g/mol. Its IUPAC name is dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid
PubChem CID173452418
Molecular FormulaC7H12Ca2O9
Molecular Weight320.32 g/mol
Exact Mass319.97
IUPAC Namedicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(C(=O)O)C(=O)OO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C7H8O9.2Ca.4H/c8-3(9)1-2(5(10)11)4(6(12)13)7(14)16-15;;;;;;/h2,4,15H,1H2,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;2*+2;4*-1
InChIKeyWCRVVWOTVNXWPS-UHFFFAOYSA-N
XLogP-1.43
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(carboxymethoxy)propane-1,2,3-tricarboxylic acid
CID 149436888
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
4-aminobutane-1,2,3-tricarboxylic acid
CID 88712271
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
2-(dimethoxymethyl)butanedioic acid
CID 139917524
1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
1-fluoropropane-1,2,3-tricarboxylic acid
CID 71324460
1-phosphanylpropane-1,2,3-tricarboxylic acid
CID 57174577
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-aminobutanedioic acid;molybdenum
CID 76550864
2-(1,2-dihydroxypropyl)butanedioic acid
CID 123477214

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid?
The IUPAC name of dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid (CID 173452418) is dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(C(=O)O)C(=O)OO.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid?
The InChIKey is WCRVVWOTVNXWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O9.2Ca.4H/c8-3(9)1-2(5(10)11)4(6(12)13)7(14)16-15;;;;;;/h2,4,15H,1H2,(H,8,9)(H,10,11)(H,12,13);;;;;;/q;2*+2;4*-1.
What are the key properties of dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid?
dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid has a molecular weight of 320.32 g/mol, XLogP of -1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;4-hydroperoxy-4-oxobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173452418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).