6-butoxypiperidin-2-one

C9H17NO2 — CID 12502851

IUPAC6-butoxypiperidin-2-one
SMILESCCCCOC1CCCC(=O)N1
InChIInChI=1S/C9H17NO2/c1-2-3-7-12-9-6-4-5-8(11)10-9/h9H,2-7H2,1H3,(H,10,11)
InChIKeyKAINUPYMYQMCAS-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.43
Rot. Bonds4

About 6-butoxypiperidin-2-one

6-butoxypiperidin-2-one (PubChem CID 12502851) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 6-butoxypiperidin-2-one.

Molecular Properties

Compound Name6-butoxypiperidin-2-one
PubChem CID12502851
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name6-butoxypiperidin-2-one
SMILESCCCCOC1CCCC(=O)N1
InChIInChI=1S/C9H17NO2/c1-2-3-7-12-9-6-4-5-8(11)10-9/h9H,2-7H2,1H3,(H,10,11)
InChIKeyKAINUPYMYQMCAS-UHFFFAOYSA-N
XLogP1.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
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 6-butoxypiperidin-2-one?
The IUPAC name of 6-butoxypiperidin-2-one (CID 12502851) is 6-butoxypiperidin-2-one.
What is the SMILES notation for 6-butoxypiperidin-2-one?
The canonical SMILES for 6-butoxypiperidin-2-one is CCCCOC1CCCC(=O)N1.
What is the InChIKey of 6-butoxypiperidin-2-one?
The InChIKey is KAINUPYMYQMCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-7-12-9-6-4-5-8(11)10-9/h9H,2-7H2,1H3,(H,10,11).
What are the key properties of 6-butoxypiperidin-2-one?
6-butoxypiperidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxypiperidin-2-one is sourced from PubChem (CID 12502851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).