2-hydroxypropane-1,2,3-tricarboxylic acid;iron

C6H8FeO7 — CID 4989393

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;iron
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C6H8O7.Fe/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);
InChIKeyHUTBITLDXCEAPZ-UHFFFAOYSA-N
MW247.97 g/mol
LogP-1.25
Rot. Bonds5

About 2-hydroxypropane-1,2,3-tricarboxylic acid;iron

2-hydroxypropane-1,2,3-tricarboxylic acid;iron (PubChem CID 4989393) has the molecular formula C6H8FeO7 and a molecular weight of 247.97 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;iron.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;iron
PubChem CID4989393
Molecular FormulaC6H8FeO7
Molecular Weight247.97 g/mol
Exact Mass247.96
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;iron
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe]
InChIInChI=1S/C6H8O7.Fe/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);
InChIKeyHUTBITLDXCEAPZ-UHFFFAOYSA-N
XLogP-1.25
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.97
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-tricarboxylic acid;iron?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;iron (CID 4989393) is 2-hydroxypropane-1,2,3-tricarboxylic acid;iron.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;iron?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;iron is O=C(O)CC(O)(CC(=O)O)C(=O)O.[Fe].
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;iron?
The InChIKey is HUTBITLDXCEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.Fe/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);.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;iron?
2-hydroxypropane-1,2,3-tricarboxylic acid;iron has a molecular weight of 247.97 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;iron is sourced from PubChem (CID 4989393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).