calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid

C8H16CaNa2O14 — CID 173332044

IUPACcalcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)O.O=C(O)OO.[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O4.CH2O3.Ca.2Na.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)5-4;2-1(3)4;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,(H,2,3);(H2,2,3,4);;;;;;;/q;;;+2;2*+1;4*-1
InChIKeyFECGJOWBRFEKMF-UHFFFAOYSA-N
MW422.26 g/mol
LogP-6.79
Rot. Bonds5

About calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid

calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173332044) has the molecular formula C8H16CaNa2O14 and a molecular weight of 422.26 g/mol. Its IUPAC name is calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namecalcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173332044
Molecular FormulaC8H16CaNa2O14
Molecular Weight422.26 g/mol
Exact Mass422.00
IUPAC Namecalcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)O.O=C(O)OO.[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.CH2O4.CH2O3.Ca.2Na.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)5-4;2-1(3)4;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,(H,2,3);(H2,2,3,4);;;;;;;/q;;;+2;2*+1;4*-1
InChIKeyFECGJOWBRFEKMF-UHFFFAOYSA-N
XLogP-6.79
TPSA256.42 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.26
LogP ≤ 5-6.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
trimagnesium;carbonic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173041286
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
CID 173238603
CID 173238603
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron;hydrate
CID 174869049

Frequently Asked Questions

What is the IUPAC name of calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173332044) is calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)O.O=C(O)OO.[Ca+2].[H-].[H-].[H-].[H-].[Na+].[Na+].
What is the InChIKey of calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is FECGJOWBRFEKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.CH2O4.CH2O3.Ca.2Na.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)5-4;2-1(3)4;;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,(H,2,3);(H2,2,3,4);;;;;;;/q;;;+2;2*+1;4*-1.
What are the key properties of calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid?
calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 422.26 g/mol, XLogP of -6.79, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;disodium;carbonic acid;carbonoperoxoic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173332044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).