1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne

C48H15NO3 — CID 167698604

About 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne

1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne (PubChem CID 167698604) has the molecular formula C48H15NO3 and a molecular weight of 653.65 g/mol. Its IUPAC name is 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne.

Molecular Properties

• Compound Name: 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne
• PubChem CID: 167698604
• Molecular Formula: C48H15NO3
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.11
• IUPAC Name: 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C40H6.C8H9NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(10)4-5-9-7(11)2-3-8(9)12/h1-2H3;2-3H,4-5H2,1H3
• InChIKey: YANCBSJUYTZNKR-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne?

The IUPAC name of 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne (CID 167698604) is 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne.

What is the SMILES notation for 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne?

The canonical SMILES for 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne?

The InChIKey is YANCBSJUYTZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H6.C8H9NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-6(10)4-5-9-7(11)2-3-8(9)12/h1-2H3;2-3H,4-5H2,1H3.

What are the key properties of 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne?

1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne has a molecular weight of 653.65 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-oxobutyl)pyrrole-2,5-dione;tetraconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38-nonadecayne is sourced from PubChem (CID 167698604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).