3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione

C13H23NO3 — CID 121322621

IUPAC3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione
SMILESCCCCOC(CC)C1C(=O)N(C)C(=O)C1C
InChIInChI=1S/C13H23NO3/c1-5-7-8-17-10(6-2)11-9(3)12(15)14(4)13(11)16/h9-11H,5-8H2,1-4H3
InChIKeyJJXSVPBFTNKMIC-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.83
Rot. Bonds6

About 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione

3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione (PubChem CID 121322621) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione
PubChem CID121322621
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione
SMILESCCCCOC(CC)C1C(=O)N(C)C(=O)C1C
InChIInChI=1S/C13H23NO3/c1-5-7-8-17-10(6-2)11-9(3)12(15)14(4)13(11)16/h9-11H,5-8H2,1-4H3
InChIKeyJJXSVPBFTNKMIC-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.83
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 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione (CID 121322621) is 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione is CCCCOC(CC)C1C(=O)N(C)C(=O)C1C.
What is the InChIKey of 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is JJXSVPBFTNKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-8-17-10(6-2)11-9(3)12(15)14(4)13(11)16/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione?
3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 241.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxypropyl)-1,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 121322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).