1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate

C57H28N2O8 — CID 59881771

About 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate (PubChem CID 59881771) has the molecular formula C57H28N2O8 and a molecular weight of 868.86 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate
• PubChem CID: 59881771
• Molecular Formula: C57H28N2O8
• Molecular Weight: 868.86 g/mol
• Exact Mass: 868.18
• IUPAC Name: 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate
• SMILES: C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(OC(=O)CCCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C57H28N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-39-44-57(67-56(65)43-38-36-41-50-59-53(62)47-48-54(59)63)66-55(64)42-37-34-35-40-49-58-51(60)45-46-52(58)61/h45-48H,1,34-38,40-43,49-50H2
• InChIKey: QRSPEKYVIOPODV-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.86
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate?

The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate (CID 59881771) is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate?

The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(OC(=O)CCCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate?

The InChIKey is QRSPEKYVIOPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H28N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-39-44-57(67-56(65)43-38-36-41-50-59-53(62)47-48-54(59)63)66-55(64)42-37-34-35-40-49-58-51(60)45-46-52(58)61/h45-48H,1,34-38,40-43,49-50H2.

What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate?

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate has a molecular weight of 868.86 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl 7-(2,5-dioxopyrrol-1-yl)heptanoate is sourced from PubChem (CID 59881771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).