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

C50H62O13 — CID 69040394

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

1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 69040394) has the molecular formula C50H62O13 and a molecular weight of 871.03 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 69040394
• Molecular Formula: C50H62O13
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.42
• IUPAC Name: 1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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(OCCOCCOCCOCCOC(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/C50H62O13/c1-47(2,55)43(51)37-17-9-33(10-18-37)41(34-11-19-38(20-12-34)44(52)48(3,4)56)62-31-29-60-27-25-59-26-28-61-30-32-63-42(35-13-21-39(22-14-35)45(53)49(5,6)57)36-15-23-40(24-16-36)46(54)50(7,8)58/h9-24,41-42,55-58H,25-32H2,1-8H3
• InChIKey: ZXCQUCNBVOYYTG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 195.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 69040394) is 1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]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(OCCOCCOCCOCCOC(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-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is ZXCQUCNBVOYYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O13/c1-47(2,55)43(51)37-17-9-33(10-18-37)41(34-11-19-38(20-12-34)44(52)48(3,4)56)62-31-29-60-27-25-59-26-28-61-30-32-63-42(35-13-21-39(22-14-35)45(53)49(5,6)57)36-15-23-40(24-16-36)46(54)50(7,8)58/h9-24,41-42,55-58H,25-32H2,1-8H3.

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

1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 871.03 g/mol, XLogP of 6.46, 26 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 69040394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).