(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate

C17H20N2O9 — CID 76674165

About (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate

(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate (PubChem CID 76674165) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate
• PubChem CID: 76674165
• Molecular Formula: C17H20N2O9
• Molecular Weight: 396.35 g/mol
• Exact Mass: 396.12
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate
• SMILES: CC(=CCOCC(C)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H20N2O9/c1-10(16(24)27-18-12(20)3-4-13(18)21)7-8-26-9-11(2)17(25)28-19-14(22)5-6-15(19)23/h7,11H,3-6,8-9H2,1-2H3
• InChIKey: SWQYYGVCOGIMNE-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 136.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.35
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate (CID 76674165) is (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate is CC(=CCOCC(C)C(=O)ON1C(=O)CCC1=O)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate?

The InChIKey is SWQYYGVCOGIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-10(16(24)27-18-12(20)3-4-13(18)21)7-8-26-9-11(2)17(25)28-19-14(22)5-6-15(19)23/h7,11H,3-6,8-9H2,1-2H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate?

(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate has a molecular weight of 396.35 g/mol, XLogP of -0.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-2-methyl-3-oxopropoxy]-2-methylbut-2-enoate is sourced from PubChem (CID 76674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).