(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one

C24H34N2O12 — CID 167636990

About (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one

(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one (PubChem CID 167636990) has the molecular formula C24H34N2O12 and a molecular weight of 542.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
• PubChem CID: 167636990
• Molecular Formula: C24H34N2O12
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one
• SMILES: CC(=O)CCCOCCC(C)=O.O=C(CCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C15H18N2O9.C9H16O3/c18-10-3-4-11(19)16(10)25-14(22)2-1-8-24-9-7-15(23)26-17-12(20)5-6-13(17)21;1-8(10)4-3-6-12-7-5-9(2)11/h1-9H2;3-7H2,1-2H3
• InChIKey: OPQVFLDUXDYSNZ-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 179.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	0.74
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) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one (CID 167636990) is (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one is CC(=O)CCCOCCC(C)=O.O=C(CCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one?

The InChIKey is OPQVFLDUXDYSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O9.C9H16O3/c18-10-3-4-11(19)16(10)25-14(22)2-1-8-24-9-7-15(23)26-17-12(20)5-6-13(17)21;1-8(10)4-3-6-12-7-5-9(2)11/h1-9H2;3-7H2,1-2H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one?

(2,5-dioxopyrrolidin-1-yl) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one has a molecular weight of 542.54 g/mol, XLogP of 0.74, 16 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) 4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]butanoate;5-(3-oxobutoxy)pentan-2-one is sourced from PubChem (CID 167636990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).