3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one

C11H17NO — CID 5163032

IUPAC3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
SMILESC#CC(C)(C)N1CCC(=O)C(C)C1
InChIInChI=1S/C11H17NO/c1-5-11(3,4)12-7-6-10(13)9(2)8-12/h1,9H,6-8H2,2-4H3
InChIKeyZEEHWWZVCHLPFS-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.31
Rot. Bonds1

About 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one

3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one (PubChem CID 5163032) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
PubChem CID5163032
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one
SMILESC#CC(C)(C)N1CCC(=O)C(C)C1
InChIInChI=1S/C11H17NO/c1-5-11(3,4)12-7-6-10(13)9(2)8-12/h1,9H,6-8H2,2-4H3
InChIKeyZEEHWWZVCHLPFS-UHFFFAOYSA-N
XLogP1.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The IUPAC name of 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one (CID 5163032) is 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one.
What is the SMILES notation for 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The canonical SMILES for 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one is C#CC(C)(C)N1CCC(=O)C(C)C1.
What is the InChIKey of 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
The InChIKey is ZEEHWWZVCHLPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-11(3,4)12-7-6-10(13)9(2)8-12/h1,9H,6-8H2,2-4H3.
What are the key properties of 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one?
3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one has a molecular weight of 179.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylbut-3-yn-2-yl)piperidin-4-one is sourced from PubChem (CID 5163032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).