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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane

C57H30N2O8 — CID 160562634

IUPAC1-[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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
SMILESC.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)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H26N2O8.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-56(65-54(63)41-36-34-39-48-57-50(59)44-45-51(57)60)66-55(64)42-37-35-40-49-58-52(61)46-47-53(58)62;/h44-47H,1,34-37,39-42,48-49H2;1H4
InChIKeyQZNCAXOANMDFGT-UHFFFAOYSA-N
MW870.87 g/mol
LogP7.42
Rot. Bonds14

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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane

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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane (PubChem CID 160562634) has the molecular formula C57H30N2O8 and a molecular weight of 870.87 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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane.

Molecular Properties

Compound Name1-[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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
PubChem CID160562634
Molecular FormulaC57H30N2O8
Molecular Weight870.87 g/mol
Exact Mass870.20
IUPAC Name1-[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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane
SMILESC.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)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H26N2O8.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-56(65-54(63)41-36-34-39-48-57-50(59)44-45-51(57)60)66-55(64)42-37-35-40-49-58-52(61)46-47-53(58)62;/h44-47H,1,34-37,39-42,48-49H2;1H4
InChIKeyQZNCAXOANMDFGT-UHFFFAOYSA-N
XLogP7.42
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.87
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane with MolForge

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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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane (CID 160562634) 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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane.
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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane 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=C(OC(=O)CCCCCN1C(=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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
The InChIKey is QZNCAXOANMDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H26N2O8.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-56(65-54(63)41-36-34-39-48-57-50(59)44-45-51(57)60)66-55(64)42-37-35-40-49-58-52(61)46-47-53(58)62;/h44-47H,1,34-37,39-42,48-49H2;1H4.
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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane?
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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane has a molecular weight of 870.87 g/mol, XLogP of 7.42, 14 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 6-(2,5-dioxopyrrol-1-yl)hexanoate;methane is sourced from PubChem (CID 160562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).