36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C56H24N2O8 — CID 58781181

IUPAC36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H24N2O8/c59-51-43-44-52(60)57(51)47-37-33-35-41-55(63)65-49-39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-50-66-56(64)42-36-34-38-48-58-53(61)45-46-54(58)62/h43-46H,33-38,41-42,47-48H2
InChIKeyNTJIUQCWODYDDK-UHFFFAOYSA-N
MW852.81 g/mol
LogP1.02
Rot. Bonds12

About 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 58781181) has the molecular formula C56H24N2O8 and a molecular weight of 852.81 g/mol. Its IUPAC name is 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID58781181
Molecular FormulaC56H24N2O8
Molecular Weight852.81 g/mol
Exact Mass852.15
IUPAC Name36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)C=CC1=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H24N2O8/c59-51-43-44-52(60)57(51)47-37-33-35-41-55(63)65-49-39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-50-66-56(64)42-36-34-38-48-58-53(61)45-46-54(58)62/h43-46H,33-38,41-42,47-48H2
InChIKeyNTJIUQCWODYDDK-UHFFFAOYSA-N
XLogP1.02
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.81
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 58781181) is 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is O=C(CCCCCN1C(=O)C=CC1=O)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is NTJIUQCWODYDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H24N2O8/c59-51-43-44-52(60)57(51)47-37-33-35-41-55(63)65-49-39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-40-50-66-56(64)42-36-34-38-48-58-53(61)45-46-54(58)62/h43-46H,33-38,41-42,47-48H2.
What are the key properties of 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 852.81 g/mol, XLogP of 1.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 36-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 58781181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).