3-hexadecan-2-ylpyrrolidine-2,5-dione

C20H37NO2 — CID 19736978

IUPAC3-hexadecan-2-ylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(C)C1CC(=O)NC1=O
InChIInChI=1S/C20H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18-16-19(22)21-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22,23)
InChIKeyTVFZJQVZUYHGCS-UHFFFAOYSA-N
MW323.52 g/mol
LogP5.38
Rot. Bonds14

About 3-hexadecan-2-ylpyrrolidine-2,5-dione

3-hexadecan-2-ylpyrrolidine-2,5-dione (PubChem CID 19736978) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 3-hexadecan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-hexadecan-2-ylpyrrolidine-2,5-dione
PubChem CID19736978
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name3-hexadecan-2-ylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCC(C)C1CC(=O)NC1=O
InChIInChI=1S/C20H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18-16-19(22)21-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22,23)
InChIKeyTVFZJQVZUYHGCS-UHFFFAOYSA-N
XLogP5.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-hexadecan-2-ylpyrrolidine-2,5-dione (CID 19736978) is 3-hexadecan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-hexadecan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-hexadecan-2-ylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCC(C)C1CC(=O)NC1=O.
What is the InChIKey of 3-hexadecan-2-ylpyrrolidine-2,5-dione?
The InChIKey is TVFZJQVZUYHGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)18-16-19(22)21-20(18)23/h17-18H,3-16H2,1-2H3,(H,21,22,23).
What are the key properties of 3-hexadecan-2-ylpyrrolidine-2,5-dione?
3-hexadecan-2-ylpyrrolidine-2,5-dione has a molecular weight of 323.52 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 19736978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).