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

C10H17NO — CID 21041611

IUPAC3-methyl-1-piperidin-1-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCCCC1
InChIInChI=1S/C10H17NO/c1-9(2)8-10(12)11-6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyRFIVOSRRNBYSER-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.97
Rot. Bonds2

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

3-methyl-1-piperidin-1-ylbut-3-en-1-one (PubChem CID 21041611) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-methyl-1-piperidin-1-ylbut-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-piperidin-1-ylbut-3-en-1-one
PubChem CID21041611
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-methyl-1-piperidin-1-ylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCCCC1
InChIInChI=1S/C10H17NO/c1-9(2)8-10(12)11-6-4-3-5-7-11/h1,3-8H2,2H3
InChIKeyRFIVOSRRNBYSER-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

n-Methacryloylpiperidine
CID 3070236
1-(Piperidin-1-yl)hex-5-en-1-one
CID 13839438
Piperidine, 1-acetyl-4-ethylidene-
CID 45085969
1-(4-Prop-1-en-2-ylpiperidin-1-yl)ethanone
CID 89385966
1-(4-Ethylpiperidin-1-yl)-3-methyl-2-(trifluoromethyl)but-3-en-1-one
CID 123157041
4,4,4-Trifluoro-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 137500095
1-(3,3-Difluoro-4-methylidenepiperidin-1-yl)-2-methylpropan-1-one
CID 161913861
1-(Piperidin-1-yl)penta-3,4-dien-1-one
CID 21634276
3-Methylidene-1-pentan-3-ylpiperidin-2-one
CID 101737967
1-[4-(Oxomethylidene)piperidin-1-yl]ethanone
CID 134874248
3,3-Difluoro-2,2-dimethyl-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 124292294
3,3-Difluoro-2-methyl-1-(4-methylidenepiperidin-1-yl)butan-1-one
CID 126769938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-1-ylbut-3-en-1-one?
The IUPAC name of 3-methyl-1-piperidin-1-ylbut-3-en-1-one (CID 21041611) is 3-methyl-1-piperidin-1-ylbut-3-en-1-one.
What is the SMILES notation for 3-methyl-1-piperidin-1-ylbut-3-en-1-one?
The canonical SMILES for 3-methyl-1-piperidin-1-ylbut-3-en-1-one is C=C(C)CC(=O)N1CCCCC1.
What is the InChIKey of 3-methyl-1-piperidin-1-ylbut-3-en-1-one?
The InChIKey is RFIVOSRRNBYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-9(2)8-10(12)11-6-4-3-5-7-11/h1,3-8H2,2H3.
What are the key properties of 3-methyl-1-piperidin-1-ylbut-3-en-1-one?
3-methyl-1-piperidin-1-ylbut-3-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-1-ylbut-3-en-1-one is sourced from PubChem (CID 21041611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).