2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate

C6H13FeO11 — CID 5284396

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate
SMILESO.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3
InChIKeyVTIIZUHZMUVVCB-UHFFFAOYSA-K
MW317.00 g/mol
LogP-8.55
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate

2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate (PubChem CID 5284396) has the molecular formula C6H13FeO11 and a molecular weight of 317.00 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate
PubChem CID5284396
Molecular FormulaC6H13FeO11
Molecular Weight317.00 g/mol
Exact Mass316.98
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate
SMILESO.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3
InChIKeyVTIIZUHZMUVVCB-UHFFFAOYSA-K
XLogP-8.55
TPSA266.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.00
LogP ≤ 5-8.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate (CID 5284396) is 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate is O.O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate?
The InChIKey is VTIIZUHZMUVVCB-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate?
2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate has a molecular weight of 317.00 g/mol, XLogP of -8.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);tetrahydrate is sourced from PubChem (CID 5284396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).