1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione

C21H35NO4 — CID 72720952

IUPAC1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
SMILESCCCCCCCCCCCCC(=O)C1C(=O)CN(C(=O)CCC)C1=O
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-15-17(23)20-18(24)16-22(21(20)26)19(25)14-4-2/h20H,3-16H2,1-2H3
InChIKeyBKTJPTXYMNEIBP-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.22
Rot. Bonds14

About 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione

1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione (PubChem CID 72720952) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
PubChem CID72720952
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
SMILESCCCCCCCCCCCCC(=O)C1C(=O)CN(C(=O)CCC)C1=O
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-15-17(23)20-18(24)16-22(21(20)26)19(25)14-4-2/h20H,3-16H2,1-2H3
InChIKeyBKTJPTXYMNEIBP-UHFFFAOYSA-N
XLogP4.22
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione?
The IUPAC name of 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione (CID 72720952) is 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione.
What is the SMILES notation for 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione?
The canonical SMILES for 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione is CCCCCCCCCCCCC(=O)C1C(=O)CN(C(=O)CCC)C1=O.
What is the InChIKey of 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione?
The InChIKey is BKTJPTXYMNEIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-12-13-15-17(23)20-18(24)16-22(21(20)26)19(25)14-4-2/h20H,3-16H2,1-2H3.
What are the key properties of 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione?
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione has a molecular weight of 365.51 g/mol, XLogP of 4.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione is sourced from PubChem (CID 72720952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).