(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate

C22H28N2O12 — CID 163776671

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate (PubChem CID 163776671) has the molecular formula C22H28N2O12 and a molecular weight of 512.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
• PubChem CID: 163776671
• Molecular Formula: C22H28N2O12
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.16
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate
• SMILES: O=C(CCCC(=O)ON1C(=O)CCC1=O)COCCOCC(=O)CCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C22H28N2O12/c25-15(3-1-5-21(31)35-23-17(27)7-8-18(23)28)13-33-11-12-34-14-16(26)4-2-6-22(32)36-24-19(29)9-10-20(24)30/h1-14H2
• InChIKey: VAFBDNQEDJYCKS-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 179.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	-0.29
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate (CID 163776671) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate is O=C(CCCC(=O)ON1C(=O)CCC1=O)COCCOCC(=O)CCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate?

The InChIKey is VAFBDNQEDJYCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O12/c25-15(3-1-5-21(31)35-23-17(27)7-8-18(23)28)13-33-11-12-34-14-16(26)4-2-6-22(32)36-24-19(29)9-10-20(24)30/h1-14H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate has a molecular weight of 512.47 g/mol, XLogP of -0.29, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-2,6-dioxohexoxy]ethoxy]-5-oxohexanoate is sourced from PubChem (CID 163776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).