1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone

C13H25NO — CID 20647147

IUPAC1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone
SMILESCCCCCCC1CC(C(C)=O)N(C)C1
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-12-9-13(11(2)15)14(3)10-12/h12-13H,4-10H2,1-3H3
InChIKeyWLBSIXKQBKIIRB-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.87
Rot. Bonds6

About 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone

1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone (PubChem CID 20647147) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone
PubChem CID20647147
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone
SMILESCCCCCCC1CC(C(C)=O)N(C)C1
InChIInChI=1S/C13H25NO/c1-4-5-6-7-8-12-9-13(11(2)15)14(3)10-12/h12-13H,4-10H2,1-3H3
InChIKeyWLBSIXKQBKIIRB-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone (CID 20647147) is 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone is CCCCCCC1CC(C(C)=O)N(C)C1.
What is the InChIKey of 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone?
The InChIKey is WLBSIXKQBKIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-5-6-7-8-12-9-13(11(2)15)14(3)10-12/h12-13H,4-10H2,1-3H3.
What are the key properties of 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone?
1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone has a molecular weight of 211.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexyl-1-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 20647147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).