2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid

C88H54O28 — CID 174418504

About 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid

2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid (PubChem CID 174418504) has the molecular formula C88H54O28 and a molecular weight of 1559.37 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
• PubChem CID: 174418504
• Molecular Formula: C88H54O28
• Molecular Weight: 1559.37 g/mol
• Exact Mass: 1558.28
• IUPAC Name: 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid
• SMILES: O=C(CCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1O
• InChI: InChI=1S/C88H54O28/c89-63-37-13-1-25-51(63)78(94)107-66-40-16-4-28-54(66)81(97)110-69-43-19-7-31-57(69)83(99)111-70-44-20-8-32-58(70)84(100)112-71-45-21-9-33-59(71)85(101)113-72-46-22-10-34-60(72)86(102)114-73-47-23-11-35-61(73)87(103)115-74-48-24-12-36-62(74)88(104)116-76(91)50-49-75(90)105-65-39-15-3-27-53(65)79(95)108-68-42-18-6-30-56(68)82(98)109-67-41-17-5-29-55(67)80(96)106-64-38-14-2-26-52(64)77(92)93/h1-48,89H,49-50H2,(H,92,93)
• InChIKey: NWKSWIHAAQAUGX-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 390.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.37
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid?

The IUPAC name of 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid (CID 174418504) is 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid is O=C(CCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1O.

What is the InChIKey of 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid?

The InChIKey is NWKSWIHAAQAUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54O28/c89-63-37-13-1-25-51(63)78(94)107-66-40-16-4-28-54(66)81(97)110-69-43-19-7-31-57(69)83(99)111-70-44-20-8-32-58(70)84(100)112-71-45-21-9-33-59(71)85(101)113-72-46-22-10-34-60(72)86(102)114-73-47-23-11-35-61(73)87(103)115-74-48-24-12-36-62(74)88(104)116-76(91)50-49-75(90)105-65-39-15-3-27-53(65)79(95)108-68-42-18-6-30-56(68)82(98)109-67-41-17-5-29-55(67)80(96)106-64-38-14-2-26-52(64)77(92)93/h1-48,89H,49-50H2,(H,92,93).

What are the key properties of 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid?

2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid has a molecular weight of 1559.37 g/mol, XLogP of 14.35, 26 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxybenzoyl)oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxy-4-oxobutanoyl]oxybenzoyl]oxybenzoyl]oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 174418504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).