3-acetyl-1-butylpiperidin-4-one

C11H19NO2 — CID 162240163

IUPAC3-acetyl-1-butylpiperidin-4-one
SMILESCCCCN1CCC(=O)C(C(C)=O)C1
InChIInChI=1S/C11H19NO2/c1-3-4-6-12-7-5-11(14)10(8-12)9(2)13/h10H,3-8H2,1-2H3
InChIKeyYROILHSCHGLRHF-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.27
Rot. Bonds4

About 3-acetyl-1-butylpiperidin-4-one

3-acetyl-1-butylpiperidin-4-one (PubChem CID 162240163) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-acetyl-1-butylpiperidin-4-one.

Molecular Properties

Compound Name3-acetyl-1-butylpiperidin-4-one
PubChem CID162240163
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-acetyl-1-butylpiperidin-4-one
SMILESCCCCN1CCC(=O)C(C(C)=O)C1
InChIInChI=1S/C11H19NO2/c1-3-4-6-12-7-5-11(14)10(8-12)9(2)13/h10H,3-8H2,1-2H3
InChIKeyYROILHSCHGLRHF-UHFFFAOYSA-N
XLogP1.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-butylpiperidin-4-one?
The IUPAC name of 3-acetyl-1-butylpiperidin-4-one (CID 162240163) is 3-acetyl-1-butylpiperidin-4-one.
What is the SMILES notation for 3-acetyl-1-butylpiperidin-4-one?
The canonical SMILES for 3-acetyl-1-butylpiperidin-4-one is CCCCN1CCC(=O)C(C(C)=O)C1.
What is the InChIKey of 3-acetyl-1-butylpiperidin-4-one?
The InChIKey is YROILHSCHGLRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-6-12-7-5-11(14)10(8-12)9(2)13/h10H,3-8H2,1-2H3.
What are the key properties of 3-acetyl-1-butylpiperidin-4-one?
3-acetyl-1-butylpiperidin-4-one has a molecular weight of 197.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-butylpiperidin-4-one is sourced from PubChem (CID 162240163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).