3-methyl-4-piperidin-4-ylbut-3-en-2-one

C10H17NO — CID 123794082

IUPAC3-methyl-4-piperidin-4-ylbut-3-en-2-one
SMILESCC(=O)C(C)=CC1CCNCC1
InChIInChI=1S/C10H17NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h7,10-11H,3-6H2,1-2H3
InChIKeyZDIAEOLZNHOHKZ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.52
Rot. Bonds2

About 3-methyl-4-piperidin-4-ylbut-3-en-2-one

3-methyl-4-piperidin-4-ylbut-3-en-2-one (PubChem CID 123794082) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-4-piperidin-4-ylbut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-piperidin-4-ylbut-3-en-2-one
PubChem CID123794082
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-4-piperidin-4-ylbut-3-en-2-one
SMILESCC(=O)C(C)=CC1CCNCC1
InChIInChI=1S/C10H17NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h7,10-11H,3-6H2,1-2H3
InChIKeyZDIAEOLZNHOHKZ-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluoro-2-methylhepta-3,5-dienylidene)piperidin-4-one
CID 123695996
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
(E)-1-piperidin-4-ylpent-3-en-1-one
CID 20735217
1-(1,2,3,6-Tetrahydropyridin-5-yl)propan-1-one
CID 21284371
1-Piperidin-4-ylidenepropan-2-one
CID 57741660
4-(1-Methylpiperidin-4-yl)but-3-en-2-one
CID 58128576
1-Piperidin-4-ylidenebutan-2-one
CID 58256083
5-(1-Methylpiperidin-4-yl)pent-3-en-2-one
CID 59970826
1-(5-Acetyl-2,6-dimethyl-1,2,3,6-tetrahydropyridin-3-yl)ethanone
CID 67492898
1-Piperidin-4-ylpent-2-en-1-one
CID 91008257
3-Methyl-1-piperidin-4-ylbut-2-en-1-one
CID 91165761
1-Piperidin-4-ylbut-2-en-1-one
CID 91325834

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperidin-4-ylbut-3-en-2-one?
The IUPAC name of 3-methyl-4-piperidin-4-ylbut-3-en-2-one (CID 123794082) is 3-methyl-4-piperidin-4-ylbut-3-en-2-one.
What is the SMILES notation for 3-methyl-4-piperidin-4-ylbut-3-en-2-one?
The canonical SMILES for 3-methyl-4-piperidin-4-ylbut-3-en-2-one is CC(=O)C(C)=CC1CCNCC1.
What is the InChIKey of 3-methyl-4-piperidin-4-ylbut-3-en-2-one?
The InChIKey is ZDIAEOLZNHOHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(9(2)12)7-10-3-5-11-6-4-10/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 3-methyl-4-piperidin-4-ylbut-3-en-2-one?
3-methyl-4-piperidin-4-ylbut-3-en-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperidin-4-ylbut-3-en-2-one is sourced from PubChem (CID 123794082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).