3-ethenyl-1-methylpiperidin-4-one

C8H13NO — CID 54458985

IUPAC3-ethenyl-1-methylpiperidin-4-one
SMILESC=CC1CN(C)CCC1=O
InChIInChI=1S/C8H13NO/c1-3-7-6-9(2)5-4-8(7)10/h3,7H,1,4-6H2,2H3
InChIKeyXAGOJKPVWRRPRJ-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.69
Rot. Bonds1

About 3-ethenyl-1-methylpiperidin-4-one

3-ethenyl-1-methylpiperidin-4-one (PubChem CID 54458985) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-ethenyl-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3-ethenyl-1-methylpiperidin-4-one
PubChem CID54458985
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-ethenyl-1-methylpiperidin-4-one
SMILESC=CC1CN(C)CCC1=O
InChIInChI=1S/C8H13NO/c1-3-7-6-9(2)5-4-8(7)10/h3,7H,1,4-6H2,2H3
InChIKeyXAGOJKPVWRRPRJ-UHFFFAOYSA-N
XLogP0.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.69
H-Bond Donors ≤ 50
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 3-ethenyl-1-methylpiperidin-4-one?
The IUPAC name of 3-ethenyl-1-methylpiperidin-4-one (CID 54458985) is 3-ethenyl-1-methylpiperidin-4-one.
What is the SMILES notation for 3-ethenyl-1-methylpiperidin-4-one?
The canonical SMILES for 3-ethenyl-1-methylpiperidin-4-one is C=CC1CN(C)CCC1=O.
What is the InChIKey of 3-ethenyl-1-methylpiperidin-4-one?
The InChIKey is XAGOJKPVWRRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-7-6-9(2)5-4-8(7)10/h3,7H,1,4-6H2,2H3.
What are the key properties of 3-ethenyl-1-methylpiperidin-4-one?
3-ethenyl-1-methylpiperidin-4-one has a molecular weight of 139.20 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-methylpiperidin-4-one is sourced from PubChem (CID 54458985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).