(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate

C26H41NO12 — CID 158550729

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate
SMILESC=COCC(COCC(COCC(COCC(=O)CCC(=O)ON1C(=O)CCC1=O)OC=C)OCC)OCC
InChIInChI=1S/C26H41NO12/c1-5-32-14-21(36-6-2)16-34-18-23(38-8-4)19-35-17-22(37-7-3)15-33-13-20(28)9-12-26(31)39-27-24(29)10-11-25(27)30/h5,7,21-23H,1,3,6,8-19H2,2,4H3
InChIKeyDODPFOKRSPJCHZ-UHFFFAOYSA-N
MW559.61 g/mol
LogP1.49
Rot. Bonds25

About (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate (PubChem CID 158550729) has the molecular formula C26H41NO12 and a molecular weight of 559.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate
PubChem CID158550729
Molecular FormulaC26H41NO12
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate
SMILESC=COCC(COCC(COCC(COCC(=O)CCC(=O)ON1C(=O)CCC1=O)OC=C)OCC)OCC
InChIInChI=1S/C26H41NO12/c1-5-32-14-21(36-6-2)16-34-18-23(38-8-4)19-35-17-22(37-7-3)15-33-13-20(28)9-12-26(31)39-27-24(29)10-11-25(27)30/h5,7,21-23H,1,3,6,8-19H2,2,4H3
InChIKeyDODPFOKRSPJCHZ-UHFFFAOYSA-N
XLogP1.49
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate (CID 158550729) is (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate is C=COCC(COCC(COCC(COCC(=O)CCC(=O)ON1C(=O)CCC1=O)OC=C)OCC)OCC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate?
The InChIKey is DODPFOKRSPJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO12/c1-5-32-14-21(36-6-2)16-34-18-23(38-8-4)19-35-17-22(37-7-3)15-33-13-20(28)9-12-26(31)39-27-24(29)10-11-25(27)30/h5,7,21-23H,1,3,6,8-19H2,2,4H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate has a molecular weight of 559.61 g/mol, XLogP of 1.49, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[2-ethenoxy-3-[3-(3-ethenoxy-2-ethoxypropoxy)-2-ethoxypropoxy]propoxy]-4-oxopentanoate is sourced from PubChem (CID 158550729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).