5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid

C30H14O18 — CID 90016896

About 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid

5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid (PubChem CID 90016896) has the molecular formula C30H14O18 and a molecular weight of 662.42 g/mol. Its IUPAC name is 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
• PubChem CID: 90016896
• Molecular Formula: C30H14O18
• Molecular Weight: 662.42 g/mol
• Exact Mass: 662.02
• IUPAC Name: 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
• SMILES: C#COC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/C30H14O18/c1-2-46-26(41)19-9-15(23(35)36)16(24(37)38)10-20(19)30(45)48-28(43)12-6-4-3-5-11(12)27(42)47-29(44)18-8-14(22(33)34)13(21(31)32)7-17(18)25(39)40/h1,3-10H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
• InChIKey: CUIDXCGQVZQMPW-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 299.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.42
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid?

The IUPAC name of 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid (CID 90016896) is 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid.

What is the SMILES notation for 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid?

The canonical SMILES for 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid is C#COC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)OC(=O)c1ccccc1C(=O)OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.

What is the InChIKey of 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid?

The InChIKey is CUIDXCGQVZQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14O18/c1-2-46-26(41)19-9-15(23(35)36)16(24(37)38)10-20(19)30(45)48-28(43)12-6-4-3-5-11(12)27(42)47-29(44)18-8-14(22(33)34)13(21(31)32)7-17(18)25(39)40/h1,3-10H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40).

What are the key properties of 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid?

5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 662.42 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 90016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).