9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C25H51NO13 — CID 87060453

About 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 87060453) has the molecular formula C25H51NO13 and a molecular weight of 573.68 g/mol. Its IUPAC name is 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 87060453
• Molecular Formula: C25H51NO13
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.34
• IUPAC Name: 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: COCCOCCOCCOCCOCCOCCOCCNC(=O)OCCCCCCCCCOOOO
• InChI: InChI=1S/C25H51NO13/c1-29-13-14-31-17-18-33-21-22-35-24-23-34-20-19-32-16-15-30-12-9-26-25(27)36-10-7-5-3-2-4-6-8-11-37-39-38-28/h28H,2-24H2,1H3,(H,26,27)
• InChIKey: VGJDMBSQXPCQDO-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 87060453) is 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is COCCOCCOCCOCCOCCOCCOCCNC(=O)OCCCCCCCCCOOOO.

What is the InChIKey of 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VGJDMBSQXPCQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO13/c1-29-13-14-31-17-18-33-21-22-35-24-23-34-20-19-32-16-15-30-12-9-26-25(27)36-10-7-5-3-2-4-6-8-11-37-39-38-28/h28H,2-24H2,1H3,(H,26,27).

What are the key properties of 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 573.68 g/mol, XLogP of 2.54, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroperoxyperoxynonyl N-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 87060453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).