2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane

C32H38O6 — CID 87442404

About 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane

2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane (PubChem CID 87442404) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
• PubChem CID: 87442404
• Molecular Formula: C32H38O6
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.27
• IUPAC Name: 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
• SMILES: CCC(C)c1cc(-c2ccc(-c3ccc(OCCOCC4CO4)cc3)cc2)ccc1OCCOCC1CO1
• InChI: InChI=1S/C32H38O6/c1-3-23(2)31-18-27(10-13-32(31)36-17-15-34-20-30-22-38-30)26-6-4-24(5-7-26)25-8-11-28(12-9-25)35-16-14-33-19-29-21-37-29/h4-13,18,23,29-30H,3,14-17,19-22H2,1-2H3
• InChIKey: UUYUFSYAYNYVDV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	6.12
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane (CID 87442404) is 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane.

What is the SMILES notation for 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The canonical SMILES for 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane is CCC(C)c1cc(-c2ccc(-c3ccc(OCCOCC4CO4)cc3)cc2)ccc1OCCOCC1CO1.

What is the InChIKey of 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The InChIKey is UUYUFSYAYNYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6/c1-3-23(2)31-18-27(10-13-32(31)36-17-15-34-20-30-22-38-30)26-6-4-24(5-7-26)25-8-11-28(12-9-25)35-16-14-33-19-29-21-37-29/h4-13,18,23,29-30H,3,14-17,19-22H2,1-2H3.

What are the key properties of 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 518.65 g/mol, XLogP of 6.12, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87442404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).