[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C56H96N2O8 — CID 22949682

IUPAC[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O)C(CCCCCCCC)CCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H96N2O8/c1-3-5-7-9-12-18-26-36-50(38-28-20-14-16-22-34-48-66-56(64)40-30-24-32-46-58-53(61)43-44-54(58)62)49(35-25-17-10-8-6-4-2)37-27-19-13-11-15-21-33-47-65-55(63)39-29-23-31-45-57-51(59)41-42-52(57)60/h41-44,49-50H,3-40,45-48H2,1-2H3
InChIKeyNGUQNEUPDGSXME-UHFFFAOYSA-N
MW925.39 g/mol
LogP14.02
Rot. Bonds47

About [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 22949682) has the molecular formula C56H96N2O8 and a molecular weight of 925.39 g/mol. Its IUPAC name is [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID22949682
Molecular FormulaC56H96N2O8
Molecular Weight925.39 g/mol
Exact Mass924.72
IUPAC Name[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O)C(CCCCCCCC)CCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H96N2O8/c1-3-5-7-9-12-18-26-36-50(38-28-20-14-16-22-34-48-66-56(64)40-30-24-32-46-58-53(61)43-44-54(58)62)49(35-25-17-10-8-6-4-2)37-27-19-13-11-15-21-33-47-65-55(63)39-29-23-31-45-57-51(59)41-42-52(57)60/h41-44,49-50H,3-40,45-48H2,1-2H3
InChIKeyNGUQNEUPDGSXME-UHFFFAOYSA-N
XLogP14.02
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.39
LogP ≤ 514.02
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'}

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Frequently Asked Questions

What is the IUPAC name of [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 22949682) is [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCCCCCC(CCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O)C(CCCCCCCC)CCCCCCCCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is NGUQNEUPDGSXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96N2O8/c1-3-5-7-9-12-18-26-36-50(38-28-20-14-16-22-34-48-66-56(64)40-30-24-32-46-58-53(61)43-44-54(58)62)49(35-25-17-10-8-6-4-2)37-27-19-13-11-15-21-33-47-65-55(63)39-29-23-31-45-57-51(59)41-42-52(57)60/h41-44,49-50H,3-40,45-48H2,1-2H3.
What are the key properties of [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 925.39 g/mol, XLogP of 14.02, 47 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[8-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]octyl]-10-octylicosyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 22949682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).