1-hexylpyrrolidin-2-one

C20H38N2O2 — CID 158904818

IUPAC1-hexylpyrrolidin-2-one
SMILESCCCCCCN1CCCC1=O.CCCCCCN1CCCC1=O
InChIInChI=1S/2C10H19NO/c2*1-2-3-4-5-8-11-9-6-7-10(11)12/h2*2-9H2,1H3
InChIKeyJFXIVPQWRWWFJW-UHFFFAOYSA-N
MW338.54 g/mol
LogP4.38
Rot. Bonds10

About 1-hexylpyrrolidin-2-one

1-hexylpyrrolidin-2-one (PubChem CID 158904818) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 1-hexylpyrrolidin-2-one.

Molecular Properties

Compound Name1-hexylpyrrolidin-2-one
PubChem CID158904818
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name1-hexylpyrrolidin-2-one
SMILESCCCCCCN1CCCC1=O.CCCCCCN1CCCC1=O
InChIInChI=1S/2C10H19NO/c2*1-2-3-4-5-8-11-9-6-7-10(11)12/h2*2-9H2,1H3
InChIKeyJFXIVPQWRWWFJW-UHFFFAOYSA-N
XLogP4.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecylpyrrolidin-2-one
CID 70222371
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676
1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
5-(chloromethyl)-3-dodecyl-1,3-oxazolidin-2-one;1-dodecylpyrrolidin-2-one
CID 159459303
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
N,N-dibutylbutan-1-amine;1-[3-(dimethylamino)propyl]pyrrolidin-2-one
CID 67848441
1-(4,4-dimethylpentyl)pyrrolidin-2-one
CID 23542009
1-(4-aminobutyl)pyrrolidin-2-one;hydrochloride
CID 56604167

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrrolidin-2-one?
The IUPAC name of 1-hexylpyrrolidin-2-one (CID 158904818) is 1-hexylpyrrolidin-2-one.
What is the SMILES notation for 1-hexylpyrrolidin-2-one?
The canonical SMILES for 1-hexylpyrrolidin-2-one is CCCCCCN1CCCC1=O.CCCCCCN1CCCC1=O.
What is the InChIKey of 1-hexylpyrrolidin-2-one?
The InChIKey is JFXIVPQWRWWFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19NO/c2*1-2-3-4-5-8-11-9-6-7-10(11)12/h2*2-9H2,1H3.
What are the key properties of 1-hexylpyrrolidin-2-one?
1-hexylpyrrolidin-2-one has a molecular weight of 338.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrrolidin-2-one is sourced from PubChem (CID 158904818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).