4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc

C12H14O14Zn4 — CID 174484523

About 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc

4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc (PubChem CID 174484523) has the molecular formula C12H14O14Zn4 and a molecular weight of 643.79 g/mol. Its IUPAC name is 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc.

Molecular Properties

• Compound Name: 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
• PubChem CID: 174484523
• Molecular Formula: C12H14O14Zn4
• Molecular Weight: 643.79 g/mol
• Exact Mass: 637.75
• IUPAC Name: 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
• SMILES: O=C(CCC(=O)OC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.[Zn].[Zn].[Zn].[Zn]
• InChI: InChI=1S/C12H14O14.4Zn/c13-3(25-11(23)7(17)5(15)9(19)20)1-2-4(14)26-12(24)8(18)6(16)10(21)22;;;;/h5-8,15-18H,1-2H2,(H,19,20)(H,21,22)
• InChIKey: GCAXSXNHPMCLAS-UHFFFAOYSA-N
• XLogP: -4.49
• TPSA: 242.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc?

The IUPAC name of 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc (CID 174484523) is 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc.

What is the SMILES notation for 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc?

The canonical SMILES for 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc is O=C(CCC(=O)OC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.[Zn].[Zn].[Zn].[Zn].

What is the InChIKey of 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc?

The InChIKey is GCAXSXNHPMCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O14.4Zn/c13-3(25-11(23)7(17)5(15)9(19)20)1-2-4(14)26-12(24)8(18)6(16)10(21)22;;;;/h5-8,15-18H,1-2H2,(H,19,20)(H,21,22);;;;.

What are the key properties of 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc?

4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc has a molecular weight of 643.79 g/mol, XLogP of -4.49, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc is sourced from PubChem (CID 174484523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).