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

C56H96N2O8 — CID 88997470

IUPAC1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H96N2O8/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/h44-47,56H,2-43,48-49H2,1H3
InChIKeyAMRSTRBFLNAOGK-UHFFFAOYSA-N
MW925.39 g/mol
LogP14.65
Rot. Bonds48

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

1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 88997470) has the molecular formula C56H96N2O8 and a molecular weight of 925.39 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID88997470
Molecular FormulaC56H96N2O8
Molecular Weight925.39 g/mol
Exact Mass924.72
IUPAC Name1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C56H96N2O8/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/h44-47,56H,2-43,48-49H2,1H3
InChIKeyAMRSTRBFLNAOGK-UHFFFAOYSA-N
XLogP14.65
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.39
LogP ≤ 514.65
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 88997470) is 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(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]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is AMRSTRBFLNAOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96N2O8/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/h44-47,56H,2-43,48-49H2,1H3.
What are the key properties of 1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 925.39 g/mol, XLogP of 14.65, 48 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]hexatriacontyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 88997470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).