4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate

C28H47NO7 — CID 76612078

IUPAC4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate
SMILESCCCCCCCCC=CCCCCCCCCOCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-24-35-27(32)20-21-28(33)36-29-25(30)18-19-26(29)31/h9-10H,2-8,11-24H2,1H3
InChIKeyGKBOCBYFODZLSY-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.97
Rot. Bonds23

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate (PubChem CID 76612078) has the molecular formula C28H47NO7 and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate
PubChem CID76612078
Molecular FormulaC28H47NO7
Molecular Weight509.68 g/mol
Exact Mass509.34
IUPAC Name4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate
SMILESCCCCCCCCC=CCCCCCCCCOCCOC(=O)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C28H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-24-35-27(32)20-21-28(33)36-29-25(30)18-19-26(29)31/h9-10H,2-8,11-24H2,1H3
InChIKeyGKBOCBYFODZLSY-UHFFFAOYSA-N
XLogP5.97
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate?
The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate (CID 76612078) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate.
What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate?
The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate is CCCCCCCCC=CCCCCCCCCOCCOC(=O)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate?
The InChIKey is GKBOCBYFODZLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-24-35-27(32)20-21-28(33)36-29-25(30)18-19-26(29)31/h9-10H,2-8,11-24H2,1H3.
What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate?
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate has a molecular weight of 509.68 g/mol, XLogP of 5.97, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-octadec-9-enoxyethyl) butanedioate is sourced from PubChem (CID 76612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).