2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane

C27H38O6 — CID 130393295

About 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane

2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane (PubChem CID 130393295) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
• PubChem CID: 130393295
• Molecular Formula: C27H38O6
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.27
• IUPAC Name: 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane
• SMILES: CCOCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OCC3CO3)cc2)cc1
• InChI: InChI=1S/C27H38O6/c1-6-28-19-33-21(3)16-31-25-13-9-23(10-14-25)27(4,5)22-7-11-24(12-8-22)30-15-20(2)29-17-26-18-32-26/h7-14,20-21,26H,6,15-19H2,1-5H3
• InChIKey: XORATOBXQXSATN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 58.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The IUPAC name of 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane (CID 130393295) is 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane.

What is the SMILES notation for 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The canonical SMILES for 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane is CCOCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

The InChIKey is XORATOBXQXSATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-6-28-19-33-21(3)16-31-25-13-9-23(10-14-25)27(4,5)22-7-11-24(12-8-22)30-15-20(2)29-17-26-18-32-26/h7-14,20-21,26H,6,15-19H2,1-5H3.

What are the key properties of 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane?

2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane has a molecular weight of 458.60 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[4-[2-(ethoxymethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yloxymethyl]oxirane is sourced from PubChem (CID 130393295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).