2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid

C13H21NO4 — CID 67708230

IUPAC2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid
SMILESCCCCCC(C)C(C(=O)O)C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO4/c1-3-4-5-6-8(2)11(13(17)18)9-7-10(15)14-12(9)16/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPEQOXFNZHQYYEU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.57
Rot. Bonds7

About 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid

2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid (PubChem CID 67708230) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid
PubChem CID67708230
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid
SMILESCCCCCC(C)C(C(=O)O)C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO4/c1-3-4-5-6-8(2)11(13(17)18)9-7-10(15)14-12(9)16/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyPEQOXFNZHQYYEU-UHFFFAOYSA-N
XLogP1.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid (CID 67708230) is 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid is CCCCCC(C)C(C(=O)O)C1CC(=O)NC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid?
The InChIKey is PEQOXFNZHQYYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-5-6-8(2)11(13(17)18)9-7-10(15)14-12(9)16/h8-9,11H,3-7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid?
2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-3-yl)-3-methyloctanoic acid is sourced from PubChem (CID 67708230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).