2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal

C13H21NO3 — CID 130295873

IUPAC2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal
SMILESCCC(C=O)CCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H21NO3/c1-3-11(9-15)6-4-5-7-14-12(16)8-10(2)13(14)17/h9-11H,3-8H2,1-2H3
InChIKeyIXPJNPRKXASRSR-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.78
Rot. Bonds7

About 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal

2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal (PubChem CID 130295873) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal.

Molecular Properties

Compound Name2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal
PubChem CID130295873
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal
SMILESCCC(C=O)CCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H21NO3/c1-3-11(9-15)6-4-5-7-14-12(16)8-10(2)13(14)17/h9-11H,3-8H2,1-2H3
InChIKeyIXPJNPRKXASRSR-UHFFFAOYSA-N
XLogP1.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781
4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanal
CID 142459626
1-(4-aminobutyl)-3-methylpyrrolidine-2,5-dione
CID 61236993
N,2-diethyl-N-methyl-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanamide
CID 126603005
1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 89185151
1-(6-chlorohexyl)-3-methylpyrrolidine-2,5-dione
CID 62227239
3-methyl-1-propylpyrrolidine-2,5-dione;nonane
CID 163913553
1-[3-(diethylamino)propyl]-3-methylpyrrolidine-2,5-dione
CID 167599335
5-(3-methyl-2,5-dioxopyrrolidin-1-yl)pentanehydrazide
CID 63578183
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal
CID 140661114
N-acetyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butyl]-4-oxohexanamide
CID 159447859

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal?
The IUPAC name of 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal (CID 130295873) is 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal.
What is the SMILES notation for 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal?
The canonical SMILES for 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal is CCC(C=O)CCCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal?
The InChIKey is IXPJNPRKXASRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-11(9-15)6-4-5-7-14-12(16)8-10(2)13(14)17/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal?
2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal has a molecular weight of 239.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanal is sourced from PubChem (CID 130295873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).