dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate

C7H6Ca2O10 — CID 174838282

IUPACdicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])O.[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4
InChIKeyHZRIQKYKFIEQBO-UHFFFAOYSA-J
MW330.27 g/mol
LogP-7.13
Rot. Bonds5

About dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate

dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 174838282) has the molecular formula C7H6Ca2O10 and a molecular weight of 330.27 g/mol. Its IUPAC name is dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namedicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID174838282
Molecular FormulaC7H6Ca2O10
Molecular Weight330.27 g/mol
Exact Mass329.92
IUPAC Namedicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])O.[Ca+2].[Ca+2]
InChIInChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4
InChIKeyHZRIQKYKFIEQBO-UHFFFAOYSA-J
XLogP-7.13
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-7.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 23154181
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703

Frequently Asked Questions

What is the IUPAC name of dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate (CID 174838282) is dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])O.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is HZRIQKYKFIEQBO-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8O7.CH2O3.2Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);(H2,2,3,4);;/q;;2*+2/p-4.
What are the key properties of dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate?
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 330.27 g/mol, XLogP of -7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174838282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).