2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane

C29H52O8 — CID 150577624

About 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane

2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane (PubChem CID 150577624) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane
• PubChem CID: 150577624
• Molecular Formula: C29H52O8
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.37
• IUPAC Name: 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane
• SMILES: C(CCC(CCCCOCC1CO1)(CCCCOCC1CO1)CCCCOCC1CO1)COCC1CO1
• InChI: InChI=1S/C29H52O8/c1(5-13-30-17-25-21-34-25)9-29(10-2-6-14-31-18-26-22-35-26,11-3-7-15-32-19-27-23-36-27)12-4-8-16-33-20-28-24-37-28/h25-28H,1-24H2
• InChIKey: INDOAZOWKBTASQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 87.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane?

The IUPAC name of 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane (CID 150577624) is 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane.

What is the SMILES notation for 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane?

The canonical SMILES for 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane is C(CCC(CCCCOCC1CO1)(CCCCOCC1CO1)CCCCOCC1CO1)COCC1CO1.

What is the InChIKey of 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane?

The InChIKey is INDOAZOWKBTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O8/c1(5-13-30-17-25-21-34-25)9-29(10-2-6-14-31-18-26-22-35-26,11-3-7-15-32-19-27-23-36-27)12-4-8-16-33-20-28-24-37-28/h25-28H,1-24H2.

What are the key properties of 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane?

2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane has a molecular weight of 528.73 g/mol, XLogP of 4.32, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-(oxiran-2-ylmethoxy)-5,5-bis[4-(oxiran-2-ylmethoxy)butyl]nonoxy]methyl]oxirane is sourced from PubChem (CID 150577624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).