(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate

C14H17NO5 — CID 89182534

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate
SMILESO=C(CC1C/C=C\CCCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H17NO5/c16-11-6-4-2-1-3-5-10(11)9-14(19)20-15-12(17)7-8-13(15)18/h1,3,10H,2,4-9H2/b3-1-
InChIKeyQPEHUGVVPGMLLF-IWQZZHSRSA-N
MW279.29 g/mol
LogP1.30
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate (PubChem CID 89182534) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate
PubChem CID89182534
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate
SMILESO=C(CC1C/C=C\CCCC1=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H17NO5/c16-11-6-4-2-1-3-5-10(11)9-14(19)20-15-12(17)7-8-13(15)18/h1,3,10H,2,4-9H2/b3-1-
InChIKeyQPEHUGVVPGMLLF-IWQZZHSRSA-N
XLogP1.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate (CID 89182534) is (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate is O=C(CC1C/C=C\CCCC1=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate?
The InChIKey is QPEHUGVVPGMLLF-IWQZZHSRSA-N. The full InChI is InChI=1S/C14H17NO5/c16-11-6-4-2-1-3-5-10(11)9-14(19)20-15-12(17)7-8-13(15)18/h1,3,10H,2,4-9H2/b3-1-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate has a molecular weight of 279.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(3E)-8-oxocyclooct-3-en-1-yl]acetate is sourced from PubChem (CID 89182534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).