(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate

C22H37NO4 — CID 6034392

IUPAC(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10H,2-8,11-19H2,1H3/b10-9+
InChIKeyMAKGRQMFNNEEKW-MDZDMXLPSA-N
MW379.54 g/mol
LogP5.63
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate

(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate (PubChem CID 6034392) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate
PubChem CID6034392
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10H,2-8,11-19H2,1H3/b10-9+
InChIKeyMAKGRQMFNNEEKW-MDZDMXLPSA-N
XLogP5.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate (CID 6034392) is (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate?
The InChIKey is MAKGRQMFNNEEKW-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)27-23-20(24)18-19-21(23)25/h9-10H,2-8,11-19H2,1H3/b10-9+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate?
(2,5-dioxopyrrolidin-1-yl) (E)-octadec-9-enoate has a molecular weight of 379.54 g/mol, XLogP of 5.63, 16 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) (E)-octadec-9-enoate is sourced from PubChem (CID 6034392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).