4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one

C12H21NO — CID 114477930

IUPAC4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C)CCCNC1
InChIInChI=1S/C12H21NO/c1-10(2)5-6-11(14)12(3)7-4-8-13-9-12/h13H,1,4-9H2,2-3H3
InChIKeySQJNQWJWJCUHMN-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds4

About 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one

4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one (PubChem CID 114477930) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
PubChem CID114477930
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)C1(C)CCCNC1
InChIInChI=1S/C12H21NO/c1-10(2)5-6-11(14)12(3)7-4-8-13-9-12/h13H,1,4-9H2,2-3H3
InChIKeySQJNQWJWJCUHMN-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.30
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

4,4,4-trifluoro-1-(3-methylpiperidin-3-yl)butan-1-one
CID 116569546
1-(3-methylpiperidin-3-yl)heptan-1-one
CID 116569464
2-amino-1-(3-methylpiperidin-3-yl)ethanone
CID 115012172
3-methyl-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 63132229
1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 116569923
1-(3-methylpiperidin-3-yl)-2-propoxyethanone
CID 116569485
1-(1-aminocyclopentyl)-4-methylpent-4-en-1-one
CID 114477891
1-(3-methylpiperidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 116569436
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
2-(4-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569459
2-(4-chlorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569296
2-(2-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569463

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one (CID 114477930) is 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one is C=C(C)CCC(=O)C1(C)CCCNC1.
What is the InChIKey of 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one?
The InChIKey is SQJNQWJWJCUHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)5-6-11(14)12(3)7-4-8-13-9-12/h13H,1,4-9H2,2-3H3.
What are the key properties of 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one?
4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylpiperidin-3-yl)pent-4-en-1-one is sourced from PubChem (CID 114477930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).