1-butyl-3-pentylpyrrolidine-2,5-dione

C13H23NO2 — CID 12028442

IUPAC1-butyl-3-pentylpyrrolidine-2,5-dione
SMILESCCCCCC1CC(=O)N(CCCC)C1=O
InChIInChI=1S/C13H23NO2/c1-3-5-7-8-11-10-12(15)14(13(11)16)9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyXFSXZLOBJBUPLA-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.74
Rot. Bonds7

About 1-butyl-3-pentylpyrrolidine-2,5-dione

1-butyl-3-pentylpyrrolidine-2,5-dione (PubChem CID 12028442) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-butyl-3-pentylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-pentylpyrrolidine-2,5-dione
PubChem CID12028442
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-butyl-3-pentylpyrrolidine-2,5-dione
SMILESCCCCCC1CC(=O)N(CCCC)C1=O
InChIInChI=1S/C13H23NO2/c1-3-5-7-8-11-10-12(15)14(13(11)16)9-6-4-2/h11H,3-10H2,1-2H3
InChIKeyXFSXZLOBJBUPLA-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(14-Methylhexadecanoyl)pyrrolidine
CID 6430518
3-Cyclopentyl-1-(pyrrolidin-1-yl)propan-1-one (1)
CID 5053787
Caprylyl pyrrolidone
CID 10560451
7-Cyclohexyl-1-pyrrolidin-1-ylheptan-1-one
CID 155538030
1-Dodecanoyl-2-pyrrolidinone
CID 95148
2-Pyrrolidinone, 1-(1-oxodecyl)-
CID 11021000
2-Pyrrolidinone, 1-(1-oxoheptyl)-
CID 14278922
N-(2-methyl-3-oxodecanoyl)pyrrolidine
CID 10682323
2-Azaspiro(4.4)nonane-1,3-dione, 2-propyl-
CID 56331
2-Methyl-1-(2-oxopyrrolidin-1-yl)decane-1,3-dione
CID 10730556
1-(3,7,11,15-Tetramethylhexadecanoyl)pyrrolidine
CID 574656
(14S)-14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one
CID 11163114

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-pentylpyrrolidine-2,5-dione?
The IUPAC name of 1-butyl-3-pentylpyrrolidine-2,5-dione (CID 12028442) is 1-butyl-3-pentylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-butyl-3-pentylpyrrolidine-2,5-dione?
The canonical SMILES for 1-butyl-3-pentylpyrrolidine-2,5-dione is CCCCCC1CC(=O)N(CCCC)C1=O.
What is the InChIKey of 1-butyl-3-pentylpyrrolidine-2,5-dione?
The InChIKey is XFSXZLOBJBUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-7-8-11-10-12(15)14(13(11)16)9-6-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1-butyl-3-pentylpyrrolidine-2,5-dione?
1-butyl-3-pentylpyrrolidine-2,5-dione has a molecular weight of 225.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-pentylpyrrolidine-2,5-dione is sourced from PubChem (CID 12028442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).