2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane

C42H82O12 — CID 130476685

About 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane

2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane (PubChem CID 130476685) has the molecular formula C42H82O12 and a molecular weight of 779.11 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
• PubChem CID: 130476685
• Molecular Formula: C42H82O12
• Molecular Weight: 779.11 g/mol
• Exact Mass: 778.58
• IUPAC Name: 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
• SMILES: C(CCOCCCCOCCCCOCCCCOCCCCOCC1CO1)COCCCCOCCCCOCCCCOCCCCOCC1CO1
• InChI: InChI=1S/C42H82O12/c1(19-43-21-3-5-23-45-25-7-9-27-47-29-11-13-31-49-33-15-17-35-51-37-41-39-53-41)2-20-44-22-4-6-24-46-26-8-10-28-48-30-12-14-32-50-34-16-18-36-52-38-42-40-54-42/h41-42H,1-40H2
• InChIKey: JOIMTQIXISAEMX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 117.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.11
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane?

The IUPAC name of 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane (CID 130476685) is 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane.

What is the SMILES notation for 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane?

The canonical SMILES for 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane is C(CCOCCCCOCCCCOCCCCOCCCCOCC1CO1)COCCCCOCCCCOCCCCOCCCCOCC1CO1.

What is the InChIKey of 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane?

The InChIKey is JOIMTQIXISAEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O12/c1(19-43-21-3-5-23-45-25-7-9-27-47-29-11-13-31-49-33-15-17-35-51-37-41-39-53-41)2-20-44-22-4-6-24-46-26-8-10-28-48-30-12-14-32-50-34-16-18-36-52-38-42-40-54-42/h41-42H,1-40H2.

What are the key properties of 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane?

2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane has a molecular weight of 779.11 g/mol, XLogP of 6.97, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane is sourced from PubChem (CID 130476685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).