22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid

C30H51NO7 — CID 123221615

About 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid

22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid (PubChem CID 123221615) has the molecular formula C30H51NO7 and a molecular weight of 537.74 g/mol. Its IUPAC name is 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid.

Molecular Properties

• Compound Name: 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid
• PubChem CID: 123221615
• Molecular Formula: C30H51NO7
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.37
• IUPAC Name: 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC(=O)CCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C30H51NO7/c32-27(21-23-37-25-26-38-24-22-31-28(33)19-20-29(31)34)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-30(35)36/h19-20H,1-18,21-26H2,(H,35,36)
• InChIKey: PLXYFMJSJSSHTQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid?

The IUPAC name of 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid (CID 123221615) is 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid.

What is the SMILES notation for 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid?

The canonical SMILES for 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCC(=O)CCOCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid?

The InChIKey is PLXYFMJSJSSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO7/c32-27(21-23-37-25-26-38-24-22-31-28(33)19-20-29(31)34)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-30(35)36/h19-20H,1-18,21-26H2,(H,35,36).

What are the key properties of 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid?

22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid has a molecular weight of 537.74 g/mol, XLogP of 6.01, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]-20-oxodocosanoic acid is sourced from PubChem (CID 123221615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).