1-(4-methylpiperidin-4-yl)but-3-en-1-one

C10H17NO — CID 116567477

IUPAC1-(4-methylpiperidin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C)CCNCC1
InChIInChI=1S/C10H17NO/c1-3-4-9(12)10(2)5-7-11-8-6-10/h3,11H,1,4-8H2,2H3
InChIKeyWLSBHLZGWPIWME-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds3

About 1-(4-methylpiperidin-4-yl)but-3-en-1-one

1-(4-methylpiperidin-4-yl)but-3-en-1-one (PubChem CID 116567477) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 1-(4-methylpiperidin-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-4-yl)but-3-en-1-one
PubChem CID116567477
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name1-(4-methylpiperidin-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C)CCNCC1
InChIInChI=1S/C10H17NO/c1-3-4-9(12)10(2)5-7-11-8-6-10/h3,11H,1,4-8H2,2H3
InChIKeyWLSBHLZGWPIWME-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'}

Analyze 1-(4-methylpiperidin-4-yl)but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-4-yl)but-3-en-1-one?
The IUPAC name of 1-(4-methylpiperidin-4-yl)but-3-en-1-one (CID 116567477) is 1-(4-methylpiperidin-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(4-methylpiperidin-4-yl)but-3-en-1-one is C=CCC(=O)C1(C)CCNCC1.
What is the InChIKey of 1-(4-methylpiperidin-4-yl)but-3-en-1-one?
The InChIKey is WLSBHLZGWPIWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-4-9(12)10(2)5-7-11-8-6-10/h3,11H,1,4-8H2,2H3.
What are the key properties of 1-(4-methylpiperidin-4-yl)but-3-en-1-one?
1-(4-methylpiperidin-4-yl)but-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 1-(4-methylpiperidin-4-yl)but-3-en-1-one is sourced from PubChem (CID 116567477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).