(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate

C12H15NO4 — CID 14329790

IUPAC(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate
SMILESC/C=C(/C=C/C(=O)ON1C(=O)CCC1=O)CC
InChIInChI=1S/C12H15NO4/c1-3-9(4-2)5-8-12(16)17-13-10(14)6-7-11(13)15/h3,5,8H,4,6-7H2,1-2H3/b8-5+,9-3+
InChIKeyLHYYFQMKKWXQFI-MXJIWBSISA-N
MW237.25 g/mol
LogP1.51
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate

(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate (PubChem CID 14329790) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate
PubChem CID14329790
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate
SMILESC/C=C(/C=C/C(=O)ON1C(=O)CCC1=O)CC
InChIInChI=1S/C12H15NO4/c1-3-9(4-2)5-8-12(16)17-13-10(14)6-7-11(13)15/h3,5,8H,4,6-7H2,1-2H3/b8-5+,9-3+
InChIKeyLHYYFQMKKWXQFI-MXJIWBSISA-N
XLogP1.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate (CID 14329790) is (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate is C/C=C(/C=C/C(=O)ON1C(=O)CCC1=O)CC.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate?
The InChIKey is LHYYFQMKKWXQFI-MXJIWBSISA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-9(4-2)5-8-12(16)17-13-10(14)6-7-11(13)15/h3,5,8H,4,6-7H2,1-2H3/b8-5+,9-3+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate?
(2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate has a molecular weight of 237.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2E,4E)-4-ethylhexa-2,4-dienoate is sourced from PubChem (CID 14329790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).