(2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate

C29H38N2O14 — CID 158122544

About (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate

(2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate (PubChem CID 158122544) has the molecular formula C29H38N2O14 and a molecular weight of 638.62 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate
• PubChem CID: 158122544
• Molecular Formula: C29H38N2O14
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.23
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate
• SMILES: O=C(CCOCCCOCCC(=O)CCC(=O)CCC(=O)ON1C(=O)CCC1=O)CCC(=O)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H38N2O14/c32-20(6-12-28(40)44-30-24(36)8-9-25(30)37)2-4-22(34)14-18-42-16-1-17-43-19-15-23(35)5-3-21(33)7-13-29(41)45-31-26(38)10-11-27(31)39/h1-19H2
• InChIKey: FRTVBQYTFKAYAW-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 214.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate (CID 158122544) is (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate is O=C(CCOCCCOCCC(=O)CCC(=O)CCC(=O)ON1C(=O)CCC1=O)CCC(=O)CCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate?

The InChIKey is FRTVBQYTFKAYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O14/c32-20(6-12-28(40)44-30-24(36)8-9-25(30)37)2-4-22(34)14-18-42-16-1-17-43-19-15-23(35)5-3-21(33)7-13-29(41)45-31-26(38)10-11-27(31)39/h1-19H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate?

(2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate has a molecular weight of 638.62 g/mol, XLogP of 0.80, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 9-[3-[9-(2,5-dioxopyrrolidin-1-yl)oxy-3,6,9-trioxononoxy]propoxy]-4,7-dioxononanoate is sourced from PubChem (CID 158122544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).