tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron

C18H24Fe4O21 — CID 163216326

IUPACtris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
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].[Fe].[Fe].[Fe]
InChIInChI=1S/3C6H8O7.4Fe/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);;;;
InChIKeyWXKKXQZCSGIQOB-UHFFFAOYSA-N
MW799.75 g/mol
LogP-3.76
Rot. Bonds15

About tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron (PubChem CID 163216326) has the molecular formula C18H24Fe4O21 and a molecular weight of 799.75 g/mol. Its IUPAC name is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron.

Molecular Properties

Compound Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
PubChem CID163216326
Molecular FormulaC18H24Fe4O21
Molecular Weight799.75 g/mol
Exact Mass799.82
IUPAC Nametris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
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].[Fe].[Fe].[Fe]
InChIInChI=1S/3C6H8O7.4Fe/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);;;;
InChIKeyWXKKXQZCSGIQOB-UHFFFAOYSA-N
XLogP-3.76
TPSA396.39 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.75
LogP ≤ 5-3.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 24997986
CID 24997986
CID 173004565
CID 173004565
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?
The IUPAC name of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron (CID 163216326) is tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron.
What is the SMILES notation for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?
The canonical SMILES for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron 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].[Fe].[Fe].[Fe].
What is the InChIKey of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?
The InChIKey is WXKKXQZCSGIQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.4Fe/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);;;;.
What are the key properties of tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron?
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron has a molecular weight of 799.75 g/mol, XLogP of -3.76, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron is sourced from PubChem (CID 163216326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).