3-ethenyl-1-hexylpyrrolidin-2-one

C12H21NO — CID 68985602

IUPAC3-ethenyl-1-hexylpyrrolidin-2-one
SMILESC=CC1CCN(CCCCCC)C1=O
InChIInChI=1S/C12H21NO/c1-3-5-6-7-9-13-10-8-11(4-2)12(13)14/h4,11H,2-3,5-10H2,1H3
InChIKeyIBHCIJVYEVRKRR-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds6

About 3-ethenyl-1-hexylpyrrolidin-2-one

3-ethenyl-1-hexylpyrrolidin-2-one (PubChem CID 68985602) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-ethenyl-1-hexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-ethenyl-1-hexylpyrrolidin-2-one
PubChem CID68985602
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-ethenyl-1-hexylpyrrolidin-2-one
SMILESC=CC1CCN(CCCCCC)C1=O
InChIInChI=1S/C12H21NO/c1-3-5-6-7-9-13-10-8-11(4-2)12(13)14/h4,11H,2-3,5-10H2,1H3
InChIKeyIBHCIJVYEVRKRR-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
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-hexylpyrrolidin-2-one?
The IUPAC name of 3-ethenyl-1-hexylpyrrolidin-2-one (CID 68985602) is 3-ethenyl-1-hexylpyrrolidin-2-one.
What is the SMILES notation for 3-ethenyl-1-hexylpyrrolidin-2-one?
The canonical SMILES for 3-ethenyl-1-hexylpyrrolidin-2-one is C=CC1CCN(CCCCCC)C1=O.
What is the InChIKey of 3-ethenyl-1-hexylpyrrolidin-2-one?
The InChIKey is IBHCIJVYEVRKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-5-6-7-9-13-10-8-11(4-2)12(13)14/h4,11H,2-3,5-10H2,1H3.
What are the key properties of 3-ethenyl-1-hexylpyrrolidin-2-one?
3-ethenyl-1-hexylpyrrolidin-2-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-hexylpyrrolidin-2-one is sourced from PubChem (CID 68985602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).