1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C58H100N2O8 — CID 89223727

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C58H100N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-40-45-58(67-56(65)43-38-36-41-50-59-52(61)46-47-53(59)62)68-57(66)44-39-37-42-51-60-54(63)48-49-55(60)64/h46-49,58H,2-45,50-51H2,1H3
InChIKeyIDJVUZQEQIIZOQ-UHFFFAOYSA-N
MW953.44 g/mol
LogP15.43
Rot. Bonds50

About 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 89223727) has the molecular formula C58H100N2O8 and a molecular weight of 953.44 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID89223727
Molecular FormulaC58H100N2O8
Molecular Weight953.44 g/mol
Exact Mass952.75
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C58H100N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-40-45-58(67-56(65)43-38-36-41-50-59-52(61)46-47-53(59)62)68-57(66)44-39-37-42-51-60-54(63)48-49-55(60)64/h46-49,58H,2-45,50-51H2,1H3
InChIKeyIDJVUZQEQIIZOQ-UHFFFAOYSA-N
XLogP15.43
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.44
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
CID 20631253
4-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
6-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]hexyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084357
10-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]decyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22949679
[11-[8-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22949682
2,2-Bis[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22949687
6-(2,5-Dioxopyrrol-1-yl)hexanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22967208
7-(2,5-Dioxopyrrol-1-yl)heptanoyloxymethyl 7-(2,5-dioxopyrrol-1-yl)heptanoate
CID 58598633
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
CID 58827419
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
Pentyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69336609
Propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69337168

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 89223727) is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(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]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is IDJVUZQEQIIZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H100N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-40-45-58(67-56(65)43-38-36-41-50-59-52(61)46-47-53(59)62)68-57(66)44-39-37-42-51-60-54(63)48-49-55(60)64/h46-49,58H,2-45,50-51H2,1H3.
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 953.44 g/mol, XLogP of 15.43, 50 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]octatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 89223727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).