1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene

C27H36O4 — CID 21116627

About 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene

1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene (PubChem CID 21116627) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene.

Molecular Properties

• Compound Name: 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene
• PubChem CID: 21116627
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene
• SMILES: C=C(C)COCCOc1ccc(C(C)(C)c2ccc(OCCOCC(=C)C)cc2)cc1
• InChI: InChI=1S/C27H36O4/c1-21(2)19-28-15-17-30-25-11-7-23(8-12-25)27(5,6)24-9-13-26(14-10-24)31-18-16-29-20-22(3)4/h7-14H,1,3,15-20H2,2,4-6H3
• InChIKey: OUJHIOBJVMUONH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene?

The IUPAC name of 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene (CID 21116627) is 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene.

What is the SMILES notation for 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene?

The canonical SMILES for 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene is C=C(C)COCCOc1ccc(C(C)(C)c2ccc(OCCOCC(=C)C)cc2)cc1.

What is the InChIKey of 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene?

The InChIKey is OUJHIOBJVMUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-21(2)19-28-15-17-30-25-11-7-23(8-12-25)27(5,6)24-9-13-26(14-10-24)31-18-16-29-20-22(3)4/h7-14H,1,3,15-20H2,2,4-6H3.

What are the key properties of 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene?

1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene has a molecular weight of 424.58 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methylprop-2-enoxy)ethoxy]-4-[2-[4-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 21116627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).