tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide

C24H28Ca3K5MgO33- — CID 162277697

About tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide

tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide (PubChem CID 162277697) has the molecular formula C24H28Ca3K5MgO33- and a molecular weight of 1184.48 g/mol. Its IUPAC name is tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide.

Molecular Properties

• Compound Name: tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide
• PubChem CID: 162277697
• Molecular Formula: C24H28Ca3K5MgO33-
• Molecular Weight: 1184.48 g/mol
• Exact Mass: 1182.74
• IUPAC Name: tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide
• SMILES: C=O.C=O.O=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)[O-].O=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)[O-].O=C([O-])CC([O-])([CH-]OO)C(O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[K+].[K+].[K+].[K+].[K+].[Mg+2].[O-]OCCC([O-])(O)C([O-])O.[OH-]
• InChI: InChI=1S/3C6H8O8.C4H8O6.2CH2O.3Ca.5K.Mg.H2O/c7-3(8)1-6(12,2-14-13)4(9)5(10)11;2*7-2(8)1-6(14,5(12)13)3(9)4(10)11;5-3(6)4(7,8)1-2-10-9;2*1-2;;;;;;;;;;/h2,4,9,13H,1H2,(H,7,8)(H,10,11);2*3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);3,5,7,9H,1-2H2;2*1H2;;;;;;;;;;1H2/q-2;;;-2;;;3*+2;5*+1;+2;/p-10
• InChIKey: URKBUAFWHUSMRP-UHFFFAOYSA-D
• XLogP: -39.23
• TPSA: 657.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.48
LogP ≤ 5	-39.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide?

The IUPAC name of tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide (CID 162277697) is tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide.

What is the SMILES notation for tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide?

The canonical SMILES for tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide is C=O.C=O.O=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)[O-].O=C([O-])CC(O)(C(=O)[O-])C(O)C(=O)[O-].O=C([O-])CC([O-])([CH-]OO)C(O)C(=O)[O-].[Ca+2].[Ca+2].[Ca+2].[K+].[K+].[K+].[K+].[K+].[Mg+2].[O-]OCCC([O-])(O)C([O-])O.[OH-].

What is the InChIKey of tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide?

The InChIKey is URKBUAFWHUSMRP-UHFFFAOYSA-D. The full InChI is InChI=1S/3C6H8O8.C4H8O6.2CH2O.3Ca.5K.Mg.H2O/c7-3(8)1-6(12,2-14-13)4(9)5(10)11;2*7-2(8)1-6(14,5(12)13)3(9)4(10)11;5-3(6)4(7,8)1-2-10-9;2*1-2;;;;;;;;;;/h2,4,9,13H,1H2,(H,7,8)(H,10,11);2*3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);3,5,7,9H,1-2H2;2*1H2;;;;;;;;;;1H2/q-2;;;-2;;;3*+2;5*+1;+2;/p-10.

What are the key properties of tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide?

tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide has a molecular weight of 1184.48 g/mol, XLogP of -39.23, 20 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tricalcium;magnesium;pentapotassium;1,2-dihydroxy-4-oxidooxybutane-1,2-diolate;bis(1,2-dihydroxypropane-1,2,3-tricarboxylate);formaldehyde;3-(hydroperoxymethyl)-2-hydroxy-3-oxidopentanedioate;hydroxide is sourced from PubChem (CID 162277697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).