2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane

C41H76O16 — CID 11181986

About 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane

2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane (PubChem CID 11181986) has the molecular formula C41H76O16 and a molecular weight of 825.04 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
• PubChem CID: 11181986
• Molecular Formula: C41H76O16
• Molecular Weight: 825.04 g/mol
• Exact Mass: 824.51
• IUPAC Name: 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
• SMILES: C1CCC(OCCOCCOCC(COCCOCCOC2CCCCO2)(COCCOCCOC2CCCCO2)COCCOCCOC2CCCCO2)OC1
• InChI: InChI=1S/C41H76O16/c1-5-13-50-37(9-1)54-29-25-42-17-21-46-33-41(34-47-22-18-43-26-30-55-38-10-2-6-14-51-38,35-48-23-19-44-27-31-56-39-11-3-7-15-52-39)36-49-24-20-45-28-32-57-40-12-4-8-16-53-40/h37-40H,1-36H2
• InChIKey: ROEKYPGZPZITRH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 147.68 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
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 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane?

The IUPAC name of 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane (CID 11181986) is 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane.

What is the SMILES notation for 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane?

The canonical SMILES for 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane is C1CCC(OCCOCCOCC(COCCOCCOC2CCCCO2)(COCCOCCOC2CCCCO2)COCCOCCOC2CCCCO2)OC1.

What is the InChIKey of 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane?

The InChIKey is ROEKYPGZPZITRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O16/c1-5-13-50-37(9-1)54-29-25-42-17-21-46-33-41(34-47-22-18-43-26-30-55-38-10-2-6-14-51-38,35-48-23-19-44-27-31-56-39-11-3-7-15-52-39)36-49-24-20-45-28-32-57-40-12-4-8-16-53-40/h37-40H,1-36H2.

What are the key properties of 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane?

2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane has a molecular weight of 825.04 g/mol, XLogP of 4.28, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane is sourced from PubChem (CID 11181986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).