1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

C56H74O16 — CID 87667241

About 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 87667241) has the molecular formula C56H74O16 and a molecular weight of 1003.19 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 87667241
• Molecular Formula: C56H74O16
• Molecular Weight: 1003.19 g/mol
• Exact Mass: 1002.50
• IUPAC Name: 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CC(C)(O)C(=O)c1ccc(C(OCCOCCOCCOCCOCCOCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1
• InChI: InChI=1S/C56H74O16/c1-53(2,61)49(57)43-17-9-39(10-18-43)47(40-11-19-44(20-12-40)50(58)54(3,4)62)71-37-35-69-33-31-67-29-27-65-25-26-66-28-30-68-32-34-70-36-38-72-48(41-13-21-45(22-14-41)51(59)55(5,6)63)42-15-23-46(24-16-42)52(60)56(7,8)64/h9-24,47-48,61-64H,25-38H2,1-8H3
• InChIKey: QKGCDLBLJBVFPU-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.19
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 87667241) is 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(OCCOCCOCCOCCOCCOCCOCCOC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.

What is the InChIKey of 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is QKGCDLBLJBVFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74O16/c1-53(2,61)49(57)43-17-9-39(10-18-43)47(40-11-19-44(20-12-40)50(58)54(3,4)62)71-37-35-69-33-31-67-29-27-65-25-26-66-28-30-68-32-34-70-36-38-72-48(41-13-21-45(22-14-41)51(59)55(5,6)63)42-15-23-46(24-16-42)52(60)56(7,8)64/h9-24,47-48,61-64H,25-38H2,1-8H3.

What are the key properties of 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?

1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 1003.19 g/mol, XLogP of 6.51, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 87667241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).