2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

C11H17NO4 — CID 61036684

IUPAC2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)CC(C)C1=O
InChIInChI=1S/C11H17NO4/c1-3-4-5-8(11(15)16)12-9(13)6-7(2)10(12)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyLRLOUPDXXVGBDS-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.02
Rot. Bonds5

About 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid

2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 61036684) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
PubChem CID61036684
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)CC(C)C1=O
InChIInChI=1S/C11H17NO4/c1-3-4-5-8(11(15)16)12-9(13)6-7(2)10(12)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyLRLOUPDXXVGBDS-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 61036684) is 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)CC(C)C1=O.
What is the InChIKey of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is LRLOUPDXXVGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-4-5-8(11(15)16)12-9(13)6-7(2)10(12)14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 61036684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).