(2,5-dioxopyrrolidin-1-yl) octanoate

C12H19NO4 — CID 3542774

IUPAC(2,5-dioxopyrrolidin-1-yl) octanoate
SMILESCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h2-9H2,1H3
InChIKeyPEJVSXYBFAVPAQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.95
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) octanoate

(2,5-dioxopyrrolidin-1-yl) octanoate (PubChem CID 3542774) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) octanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) octanoate
PubChem CID3542774
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) octanoate
SMILESCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h2-9H2,1H3
InChIKeyPEJVSXYBFAVPAQ-UHFFFAOYSA-N
XLogP1.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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) octanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) octanoate (CID 3542774) is (2,5-dioxopyrrolidin-1-yl) octanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) octanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) octanoate is CCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) octanoate?
The InChIKey is PEJVSXYBFAVPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-5-6-7-12(16)17-13-10(14)8-9-11(13)15/h2-9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) octanoate?
(2,5-dioxopyrrolidin-1-yl) octanoate has a molecular weight of 241.29 g/mol, XLogP of 1.95, 7 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) octanoate is sourced from PubChem (CID 3542774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).