2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid

C₂₀H₁₈O₁₀ — CID 54118881

About 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid

2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid (PubChem CID 54118881) has the molecular formula C₂₀H₁₈O₁₀ and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
• PubChem CID: 54118881
• Molecular Formula: C₂₀H₁₈O₁₀
• Molecular Weight: 418.35 g/mol
• Exact Mass: 418.09
• IUPAC Name: 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)c1cccc(C(=O)O)c1OOc1c(C(=O)O)cccc1C(=O)O
• InChI: InChI=1S/C20H18O10/c1-20(2,3)28-19(27)13-9-5-8-12(18(25)26)15(13)30-29-14-10(16(21)22)6-4-7-11(14)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26)
• InChIKey: NMFRIPLLFUUMSH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?

The IUPAC name of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid (CID 54118881) is 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid.

What is the SMILES notation for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?

The canonical SMILES for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid is CC(C)(C)OC(=O)c1cccc(C(=O)O)c1OOc1c(C(=O)O)cccc1C(=O)O.

What is the InChIKey of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?

The InChIKey is NMFRIPLLFUUMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O10/c1-20(2,3)28-19(27)13-9-5-8-12(18(25)26)15(13)30-29-14-10(16(21)22)6-4-7-11(14)17(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)(H,25,26).

What are the key properties of 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid?

2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid has a molecular weight of 418.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 54118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54118881 — identifiers, structure, computed properties (public domain)

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