3-dodecan-3-yl-1-ethenylpyrrolidin-2-one

C18H33NO — CID 152762647

IUPAC3-dodecan-3-yl-1-ethenylpyrrolidin-2-one
SMILESC=CN1CCC(C(CC)CCCCCCCCC)C1=O
InChIInChI=1S/C18H33NO/c1-4-7-8-9-10-11-12-13-16(5-2)17-14-15-19(6-3)18(17)20/h6,16-17H,3-5,7-15H2,1-2H3
InChIKeyBMDBGYPDMVHODT-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.15
Rot. Bonds11

About 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one

3-dodecan-3-yl-1-ethenylpyrrolidin-2-one (PubChem CID 152762647) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-dodecan-3-yl-1-ethenylpyrrolidin-2-one
PubChem CID152762647
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3-dodecan-3-yl-1-ethenylpyrrolidin-2-one
SMILESC=CN1CCC(C(CC)CCCCCCCCC)C1=O
InChIInChI=1S/C18H33NO/c1-4-7-8-9-10-11-12-13-16(5-2)17-14-15-19(6-3)18(17)20/h6,16-17H,3-5,7-15H2,1-2H3
InChIKeyBMDBGYPDMVHODT-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102267367
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CID 69050802
1-ethenyl-5-nonylazepan-2-one
CID 134495583
1-methyl-3-tridecan-7-ylpyrrolidine
CID 129157230
1-methyl-3-tetradecan-7-ylpyrrolidine
CID 166688622
3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
1-ethenyl-3-ethylazepan-2-one
CID 18935097
nonan-3-ylcyclopentane
CID 19893531
2-(2-pentylheptyl)-1-azabicyclo[2.2.2]octan-3-one
CID 70631187
ethenyl 2-chloro-2-(1-ethenyl-2-oxopyrrolidin-3-yl)acetate
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3-octadecan-8-yloxolane-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one?
The IUPAC name of 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one (CID 152762647) is 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one.
What is the SMILES notation for 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one?
The canonical SMILES for 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one is C=CN1CCC(C(CC)CCCCCCCCC)C1=O.
What is the InChIKey of 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one?
The InChIKey is BMDBGYPDMVHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-4-7-8-9-10-11-12-13-16(5-2)17-14-15-19(6-3)18(17)20/h6,16-17H,3-5,7-15H2,1-2H3.
What are the key properties of 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one?
3-dodecan-3-yl-1-ethenylpyrrolidin-2-one has a molecular weight of 279.47 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecan-3-yl-1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 152762647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).