tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate

C12H18Ca3O18 — CID 5282392

IUPACtricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate
SMILESO.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
InChIKeyLNIZKKFWMDARJV-UHFFFAOYSA-H
MW570.49 g/mol
LogP-14.95
Rot. Bonds10

About tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate (PubChem CID 5282392) has the molecular formula C12H18Ca3O18 and a molecular weight of 570.49 g/mol. Its IUPAC name is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate.

Molecular Properties

Compound Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate
PubChem CID5282392
Molecular FormulaC12H18Ca3O18
Molecular Weight570.49 g/mol
Exact Mass569.94
IUPAC Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate
SMILESO.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6
InChIKeyLNIZKKFWMDARJV-UHFFFAOYSA-H
XLogP-14.95
TPSA407.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 5-14.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate?
The IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate (CID 5282392) is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate.
What is the SMILES notation for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate?
The canonical SMILES for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate is O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate?
The InChIKey is LNIZKKFWMDARJV-UHFFFAOYSA-H. The full InChI is InChI=1S/2C6H8O7.3Ca.4H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;4*1H2/q;;3*+2;;;;/p-6.
What are the key properties of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate?
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate has a molecular weight of 570.49 g/mol, XLogP of -14.95, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate is sourced from PubChem (CID 5282392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).