(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate

C17H26BrNO8 — CID 118797091

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCOCCOCCOCCOCC=CCBr)ON1C(=O)CCC1=O
InChIInChI=1S/C17H26BrNO8/c18-6-1-2-7-23-9-11-25-13-14-26-12-10-24-8-5-17(22)27-19-15(20)3-4-16(19)21/h1-2H,3-14H2
InChIKeyWSWPUIFOGNMUKF-UHFFFAOYSA-N
MW452.30 g/mol
LogP1.00
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 118797091) has the molecular formula C17H26BrNO8 and a molecular weight of 452.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate
PubChem CID118797091
Molecular FormulaC17H26BrNO8
Molecular Weight452.30 g/mol
Exact Mass451.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate
SMILESO=C(CCOCCOCCOCCOCC=CCBr)ON1C(=O)CCC1=O
InChIInChI=1S/C17H26BrNO8/c18-6-1-2-7-23-9-11-25-13-14-26-12-10-24-8-5-17(22)27-19-15(20)3-4-16(19)21/h1-2H,3-14H2
InChIKeyWSWPUIFOGNMUKF-UHFFFAOYSA-N
XLogP1.00
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate (CID 118797091) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate is O=C(CCOCCOCCOCCOCC=CCBr)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is WSWPUIFOGNMUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO8/c18-6-1-2-7-23-9-11-25-13-14-26-12-10-24-8-5-17(22)27-19-15(20)3-4-16(19)21/h1-2H,3-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 452.30 g/mol, XLogP of 1.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-(4-bromobut-2-enoxy)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 118797091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).