3-methyl-1-piperidin-4-ylbut-3-en-1-one

C10H17NO — CID 20735305

IUPAC3-methyl-1-piperidin-4-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCNCC1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3
InChIKeyWYDKNTZQGPTQOP-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds3

About 3-methyl-1-piperidin-4-ylbut-3-en-1-one

3-methyl-1-piperidin-4-ylbut-3-en-1-one (PubChem CID 20735305) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-piperidin-4-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-piperidin-4-ylbut-3-en-1-one
PubChem CID20735305
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-piperidin-4-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CCNCC1
InChIInChI=1S/C10H17NO/c1-8(2)7-10(12)9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3
InChIKeyWYDKNTZQGPTQOP-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Piperidin-4-Ylbutan-1-One
CID 17781806
2-Methyl-1-(piperidin-4-yl)prop-2-en-1-one
CID 116547599
3-Prop-2-enylpiperidin-4-one
CID 11815441
1-(Piperidin-4-yl)but-3-en-1-one
CID 20735215
(E)-1-piperidin-4-ylpent-3-en-1-one
CID 20735217
1-Piperidin-4-ylpent-4-en-1-one
CID 20735218
3,3,5-Tris(prop-2-enyl)piperidin-4-one
CID 69092834
3,5-Bis(prop-2-enyl)piperidin-4-one
CID 69778478
2-Methyl-1-piperidin-4-ylbutan-1-one
CID 83682767
3-Methyl-1-piperidin-4-ylbut-2-en-1-one
CID 91165761
1-(5-Methylidenepiperidin-3-yl)ethanone
CID 91206668
2-Ethyl-1-piperidin-4-ylbutan-1-one
CID 116547688

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-4-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-piperidin-4-ylbut-3-en-1-one (CID 20735305) is 3-methyl-1-piperidin-4-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-piperidin-4-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-piperidin-4-ylbut-3-en-1-one is C=C(C)CC(=O)C1CCNCC1.
What is the InChIKey of 3-methyl-1-piperidin-4-ylbut-3-en-1-one?
The InChIKey is WYDKNTZQGPTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)7-10(12)9-3-5-11-6-4-9/h9,11H,1,3-7H2,2H3.
What are the key properties of 3-methyl-1-piperidin-4-ylbut-3-en-1-one?
3-methyl-1-piperidin-4-ylbut-3-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-4-ylbut-3-en-1-one is sourced from PubChem (CID 20735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).