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

C13H21NO4 — CID 57173826

IUPAC6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCC1(C)CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-13(2)9-10(15)14(12(13)18)8-6-4-5-7-11(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyPRQUHAXADMPVTQ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.81
Rot. Bonds7

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

6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (PubChem CID 57173826) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
PubChem CID57173826
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
SMILESCCC1(C)CC(=O)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-13(2)9-10(15)14(12(13)18)8-6-4-5-7-11(16)17/h3-9H2,1-2H3,(H,16,17)
InChIKeyPRQUHAXADMPVTQ-UHFFFAOYSA-N
XLogP1.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
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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Related Compounds

N-(5-Carboxy-n-pentyl)succinimide
CID 303580
1-(2-Oxo-2-pyrrolidin-1-YL-ethyl)-cyclopentanecarboxylic acid
CID 16395006
4-(1,3-Dioxo-2-azaspiro[4.4]nonan-2-yl)-3-methylbutanoic acid
CID 81065581
3-[(3,3-Dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pentanoic acid
CID 81065584
6-(3-Dodecyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 19602341
6-(2-Oxopyrrolidin-1-yl)hexanoic acid
CID 19697202
2,5-Dioxo-1-pyrrolidineheptanoic acid
CID 20273772
5-(3-Ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 57107781
5-(3,3-Dimethyl-2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 57245988
3-Ethyl-1-(6-hydroxyhexyl)-3-methylpyrrolidine-2,5-dione
CID 57319175
3-(3-Ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 57323780
6-(3-Methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036929

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The IUPAC name of 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid (CID 57173826) is 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid.
What is the SMILES notation for 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The canonical SMILES for 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is CCC1(C)CC(=O)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
The InChIKey is PRQUHAXADMPVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-13(2)9-10(15)14(12(13)18)8-6-4-5-7-11(16)17/h3-9H2,1-2H3,(H,16,17).
What are the key properties of 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid?
6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid is sourced from PubChem (CID 57173826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).