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

C12H11Fe2O14 — CID 155289779

IUPAC3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+2].[Fe+3]
InChIInChI=1S/2C6H8O7.2Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;+2;+3/p-5
InChIKeyYMMYBYGJYFDNIY-UHFFFAOYSA-I
MW490.90 g/mol
LogP-9.18
Rot. Bonds10

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

3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+) (PubChem CID 155289779) has the molecular formula C12H11Fe2O14 and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+).

Molecular Properties

Compound Name3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)
PubChem CID155289779
Molecular FormulaC12H11Fe2O14
Molecular Weight490.90 g/mol
Exact Mass490.88
IUPAC Name3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+2].[Fe+3]
InChIInChI=1S/2C6H8O7.2Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;+2;+3/p-5
InChIKeyYMMYBYGJYFDNIY-UHFFFAOYSA-I
XLogP-9.18
TPSA278.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.90
LogP ≤ 5-9.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)?
The IUPAC name of 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+) (CID 155289779) is 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+).
What is the SMILES notation for 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)?
The canonical SMILES for 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);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-].[Fe+2].[Fe+3].
What is the InChIKey of 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)?
The InChIKey is YMMYBYGJYFDNIY-UHFFFAOYSA-I. The full InChI is InChI=1S/2C6H8O7.2Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;+2;+3/p-5.
What are the key properties of 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+)?
3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+) has a molecular weight of 490.90 g/mol, XLogP of -9.18, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+);iron(3+) is sourced from PubChem (CID 155289779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).