tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))

C18H18Fe2O21 — CID 173170506

IUPACtris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
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-].[Fe+3].[Fe+3]
InChIInChI=1S/3C6H8O7.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyYOQFMRNYXBXQII-UHFFFAOYSA-H
MW682.01 g/mol
LogP-11.76
Rot. Bonds15

About tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))

tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)) (PubChem CID 173170506) has the molecular formula C18H18Fe2O21 and a molecular weight of 682.01 g/mol. Its IUPAC name is tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)).

Molecular Properties

Compound Nametris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
PubChem CID173170506
Molecular FormulaC18H18Fe2O21
Molecular Weight682.01 g/mol
Exact Mass681.90
IUPAC Nametris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
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-].[Fe+3].[Fe+3]
InChIInChI=1S/3C6H8O7.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;;2*+3/p-6
InChIKeyYOQFMRNYXBXQII-UHFFFAOYSA-H
XLogP-11.76
TPSA413.37 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.01
LogP ≤ 5-11.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

magnesium 2-(carboxymethyl)-2-hydroxybutanedioate
CID 91886505
aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
potassium;sodium;azane;2-(carboxymethyl)-2-hydroxybutanedioate
CID 174712440
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
copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;tris(2-hydroxypropane-1,2,3-tricarboxylic acid);trihydrate
CID 173324118
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679

Frequently Asked Questions

What is the IUPAC name of tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))?
The IUPAC name of tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)) (CID 173170506) is tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)).
What is the SMILES notation for tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))?
The canonical SMILES for tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)) 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-].[Fe+3].[Fe+3].
What is the InChIKey of tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))?
The InChIKey is YOQFMRNYXBXQII-UHFFFAOYSA-H. The full InChI is InChI=1S/3C6H8O7.2Fe/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;;2*+3/p-6.
What are the key properties of tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))?
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)) has a molecular weight of 682.01 g/mol, XLogP of -11.76, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+)) is sourced from PubChem (CID 173170506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).