20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid

C32H60N2O9 — CID 123822087

About 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid

20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid (PubChem CID 123822087) has the molecular formula C32H60N2O9 and a molecular weight of 616.84 g/mol. Its IUPAC name is 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid.

Molecular Properties

• Compound Name: 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
• PubChem CID: 123822087
• Molecular Formula: C32H60N2O9
• Molecular Weight: 616.84 g/mol
• Exact Mass: 616.43
• IUPAC Name: 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
• SMILES: O=CCOCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C32H60N2O9/c35-21-24-42-26-25-40-23-20-34-31(37)29-43-28-27-41-22-19-33-30(36)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-32(38)39/h21H,1-20,22-29H2,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: YFGWJAXBPRQIRN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.84
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid?

The IUPAC name of 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid (CID 123822087) is 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid.

What is the SMILES notation for 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid?

The canonical SMILES for 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid is O=CCOCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid?

The InChIKey is YFGWJAXBPRQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O9/c35-21-24-42-26-25-40-23-20-34-31(37)29-43-28-27-41-22-19-33-30(36)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-32(38)39/h21H,1-20,22-29H2,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid?

20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid has a molecular weight of 616.84 g/mol, XLogP of 4.59, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid is sourced from PubChem (CID 123822087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).