2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one

C11H19NO — CID 22620152

IUPAC2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
SMILESC=CC(C)C(=O)C1CCCC(C)N1
InChIInChI=1S/C11H19NO/c1-4-8(2)11(13)10-7-5-6-9(3)12-10/h4,8-10,12H,1,5-7H2,2-3H3
InChIKeyYSZYDBAIVJHJRQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds3

About 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one

2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one (PubChem CID 22620152) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
PubChem CID22620152
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one
SMILESC=CC(C)C(=O)C1CCCC(C)N1
InChIInChI=1S/C11H19NO/c1-4-8(2)11(13)10-7-5-6-9(3)12-10/h4,8-10,12H,1,5-7H2,2-3H3
InChIKeyYSZYDBAIVJHJRQ-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one?
The IUPAC name of 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one (CID 22620152) is 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one.
What is the SMILES notation for 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one?
The canonical SMILES for 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one is C=CC(C)C(=O)C1CCCC(C)N1.
What is the InChIKey of 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one?
The InChIKey is YSZYDBAIVJHJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-8(2)11(13)10-7-5-6-9(3)12-10/h4,8-10,12H,1,5-7H2,2-3H3.
What are the key properties of 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one?
2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-methylpiperidin-2-yl)but-3-en-1-one is sourced from PubChem (CID 22620152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).