3-ethenyl-1-icosylpyrrolidin-2-one

C26H49NO — CID 54429226

IUPAC3-ethenyl-1-icosylpyrrolidin-2-one
SMILESC=CC1CCN(CCCCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25(4-2)26(27)28/h4,25H,2-3,5-24H2,1H3
InChIKeyWGHLAQPJDSXVNT-UHFFFAOYSA-N
MW391.68 g/mol
LogP8.06
Rot. Bonds20

About 3-ethenyl-1-icosylpyrrolidin-2-one

3-ethenyl-1-icosylpyrrolidin-2-one (PubChem CID 54429226) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is 3-ethenyl-1-icosylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethenyl-1-icosylpyrrolidin-2-one
PubChem CID54429226
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name3-ethenyl-1-icosylpyrrolidin-2-one
SMILESC=CC1CCN(CCCCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25(4-2)26(27)28/h4,25H,2-3,5-24H2,1H3
InChIKeyWGHLAQPJDSXVNT-UHFFFAOYSA-N
XLogP8.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-icosylpyrrolidin-2-one?
The IUPAC name of 3-ethenyl-1-icosylpyrrolidin-2-one (CID 54429226) is 3-ethenyl-1-icosylpyrrolidin-2-one.
What is the SMILES notation for 3-ethenyl-1-icosylpyrrolidin-2-one?
The canonical SMILES for 3-ethenyl-1-icosylpyrrolidin-2-one is C=CC1CCN(CCCCCCCCCCCCCCCCCCCC)C1=O.
What is the InChIKey of 3-ethenyl-1-icosylpyrrolidin-2-one?
The InChIKey is WGHLAQPJDSXVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27-24-22-25(4-2)26(27)28/h4,25H,2-3,5-24H2,1H3.
What are the key properties of 3-ethenyl-1-icosylpyrrolidin-2-one?
3-ethenyl-1-icosylpyrrolidin-2-one has a molecular weight of 391.68 g/mol, XLogP of 8.06, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-icosylpyrrolidin-2-one is sourced from PubChem (CID 54429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).