tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron

C19H18Ca3FeO22 — CID 159501454

IUPACtricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C=[Fe].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/3C6H8O7.CO.3Ca.Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;/q;;;;3*+2;/p-6
InChIKeyLZKYEFHUTTXHPJ-UHFFFAOYSA-H
MW774.41 g/mol
LogP-13.30
Rot. Bonds15

About tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron

tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron (PubChem CID 159501454) has the molecular formula C19H18Ca3FeO22 and a molecular weight of 774.41 g/mol. Its IUPAC name is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron.

Molecular Properties

Compound Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron
PubChem CID159501454
Molecular FormulaC19H18Ca3FeO22
Molecular Weight774.41 g/mol
Exact Mass773.85
IUPAC Nametricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C=[Fe].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/3C6H8O7.CO.3Ca.Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;/q;;;;3*+2;/p-6
InChIKeyLZKYEFHUTTXHPJ-UHFFFAOYSA-H
XLogP-13.30
TPSA430.44 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.41
LogP ≤ 5-13.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trizinc;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173326194
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
CID 158572347
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158907064
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
CID 157407600
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron?
The IUPAC name of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron (CID 159501454) is tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron.
What is the SMILES notation for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron?
The canonical SMILES for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C=[Fe].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron?
The InChIKey is LZKYEFHUTTXHPJ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C6H8O7.CO.3Ca.Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;1-2;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;/q;;;;3*+2;/p-6.
What are the key properties of tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron?
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron has a molecular weight of 774.41 g/mol, XLogP of -13.30, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron is sourced from PubChem (CID 159501454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).