2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane

C21H43BrO9 — CID 163522489

About 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane

2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane (PubChem CID 163522489) has the molecular formula C21H43BrO9 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane
• PubChem CID: 163522489
• Molecular Formula: C21H43BrO9
• Molecular Weight: 519.47 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane
• SMILES: COCCOCC(C)OCCOCC1CO1.COCCOCC(C)OCCOCCBr
• InChI: InChI=1S/C11H22O5.C10H21BrO4/c1-10(7-13-4-3-12-2)15-6-5-14-8-11-9-16-11;1-10(9-14-6-5-12-2)15-8-7-13-4-3-11/h10-11H,3-9H2,1-2H3;10H,3-9H2,1-2H3
• InChIKey: DMAQQGLDUKQHOK-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 86.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.47
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane (CID 163522489) is 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane.

What is the SMILES notation for 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane?

The canonical SMILES for 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane is COCCOCC(C)OCCOCC1CO1.COCCOCC(C)OCCOCCBr.

What is the InChIKey of 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane?

The InChIKey is DMAQQGLDUKQHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5.C10H21BrO4/c1-10(7-13-4-3-12-2)15-6-5-14-8-11-9-16-11;1-10(9-14-6-5-12-2)15-8-7-13-4-3-11/h10-11H,3-9H2,1-2H3;10H,3-9H2,1-2H3.

What are the key properties of 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane?

2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane has a molecular weight of 519.47 g/mol, XLogP of 1.94, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-bromoethoxy)ethoxy]-1-(2-methoxyethoxy)propane;2-[2-[1-(2-methoxyethoxy)propan-2-yloxy]ethoxymethyl]oxirane is sourced from PubChem (CID 163522489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).