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

C6H11FeO10 — CID 56928187

IUPAC2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate
SMILESO.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H8O7.Fe.3H2O/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);;3*1H2/q;+3;;;/p-3
InChIKeyXIZOGMFSXFMCDT-UHFFFAOYSA-K
MW298.99 g/mol
LogP-7.73
Rot. Bonds5

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

2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate (PubChem CID 56928187) has the molecular formula C6H11FeO10 and a molecular weight of 298.99 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate
PubChem CID56928187
Molecular FormulaC6H11FeO10
Molecular Weight298.99 g/mol
Exact Mass298.97
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate
SMILESO.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3]
InChIInChI=1S/C6H8O7.Fe.3H2O/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);;3*1H2/q;+3;;;/p-3
InChIKeyXIZOGMFSXFMCDT-UHFFFAOYSA-K
XLogP-7.73
TPSA235.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.99
LogP ≤ 5-7.73
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+);trihydrate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate (CID 56928187) is 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate is 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+);trihydrate?
The InChIKey is XIZOGMFSXFMCDT-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.Fe.3H2O/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);;3*1H2/q;+3;;;/p-3.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate?
2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);trihydrate has a molecular weight of 298.99 g/mol, XLogP of -7.73, 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+);trihydrate is sourced from PubChem (CID 56928187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).