1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione

C13H21NO3 — CID 130267117

IUPAC1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(=O)CCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-9(2)11-8-12(16)14(13(11)17)7-5-4-6-10(3)15/h9,11H,4-8H2,1-3H3
InChIKeyNHIGNEAXTODDQJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.78
Rot. Bonds6

About 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione

1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 130267117) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID130267117
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(=O)CCCCN1C(=O)CC(C(C)C)C1=O
InChIInChI=1S/C13H21NO3/c1-9(2)11-8-12(16)14(13(11)17)7-5-4-6-10(3)15/h9,11H,4-8H2,1-3H3
InChIKeyNHIGNEAXTODDQJ-UHFFFAOYSA-N
XLogP1.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': '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 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione (CID 130267117) is 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione is CC(=O)CCCCN1C(=O)CC(C(C)C)C1=O.
What is the InChIKey of 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is NHIGNEAXTODDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)11-8-12(16)14(13(11)17)7-5-4-6-10(3)15/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione?
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 239.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 130267117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).