4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid

C21H42INO10 — CID 155047976

About 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid

4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid (PubChem CID 155047976) has the molecular formula C21H42INO10 and a molecular weight of 595.47 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid
• PubChem CID: 155047976
• Molecular Formula: C21H42INO10
• Molecular Weight: 595.47 g/mol
• Exact Mass: 595.19
• IUPAC Name: 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid
• SMILES: O=C(O)NCCCCOCCOCCOCCOCCOCCOCCOCCOCCI
• InChI: InChI=1S/C21H42INO10/c22-3-6-27-8-10-29-12-14-31-16-18-33-20-19-32-17-15-30-13-11-28-9-7-26-5-2-1-4-23-21(24)25/h23H,1-20H2,(H,24,25)
• InChIKey: PAKCOJQXGXLCMT-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid?

The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid (CID 155047976) is 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid is O=C(O)NCCCCOCCOCCOCCOCCOCCOCCOCCOCCI.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid?

The InChIKey is PAKCOJQXGXLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42INO10/c22-3-6-27-8-10-29-12-14-31-16-18-33-20-19-32-17-15-30-13-11-28-9-7-26-5-2-1-4-23-21(24)25/h23H,1-20H2,(H,24,25).

What are the key properties of 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid?

4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid has a molecular weight of 595.47 g/mol, XLogP of 1.60, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylcarbamic acid is sourced from PubChem (CID 155047976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).