1-octadec-1-en-3-ylpyrrolidin-2-one

C22H41NO — CID 6454555

IUPAC1-octadec-1-en-3-ylpyrrolidin-2-one
SMILESC=CC(CCCCCCCCCCCCCCC)N1CCCC1=O
InChIInChI=1S/C22H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(4-2)23-20-17-19-22(23)24/h4,21H,2-3,5-20H2,1H3
InChIKeyPPZUPINAIZJKRN-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.64
Rot. Bonds16

About 1-octadec-1-en-3-ylpyrrolidin-2-one

1-octadec-1-en-3-ylpyrrolidin-2-one (PubChem CID 6454555) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-octadec-1-en-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-octadec-1-en-3-ylpyrrolidin-2-one
PubChem CID6454555
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name1-octadec-1-en-3-ylpyrrolidin-2-one
SMILESC=CC(CCCCCCCCCCCCCCC)N1CCCC1=O
InChIInChI=1S/C22H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(4-2)23-20-17-19-22(23)24/h4,21H,2-3,5-20H2,1H3
InChIKeyPPZUPINAIZJKRN-UHFFFAOYSA-N
XLogP6.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.64
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 1-octadec-1-en-3-ylpyrrolidin-2-one?
The IUPAC name of 1-octadec-1-en-3-ylpyrrolidin-2-one (CID 6454555) is 1-octadec-1-en-3-ylpyrrolidin-2-one.
What is the SMILES notation for 1-octadec-1-en-3-ylpyrrolidin-2-one?
The canonical SMILES for 1-octadec-1-en-3-ylpyrrolidin-2-one is C=CC(CCCCCCCCCCCCCCC)N1CCCC1=O.
What is the InChIKey of 1-octadec-1-en-3-ylpyrrolidin-2-one?
The InChIKey is PPZUPINAIZJKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(4-2)23-20-17-19-22(23)24/h4,21H,2-3,5-20H2,1H3.
What are the key properties of 1-octadec-1-en-3-ylpyrrolidin-2-one?
1-octadec-1-en-3-ylpyrrolidin-2-one has a molecular weight of 335.58 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-1-en-3-ylpyrrolidin-2-one is sourced from PubChem (CID 6454555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).