1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one

C12H21NO — CID 116568675

IUPAC1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1(CC)CCCNC1
InChIInChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h13H,2,4-9H2,1,3H3
InChIKeyDRBUCJSZOPOXCK-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.30
Rot. Bonds4

About 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one

1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one (PubChem CID 116568675) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one
PubChem CID116568675
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1(CC)CCCNC1
InChIInChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h13H,2,4-9H2,1,3H3
InChIKeyDRBUCJSZOPOXCK-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

1-[(3S,4E)-4-(fluoromethylidene)-3-methylpiperidin-3-yl]ethanone
CID 176883295
1-(3-Methylpiperidin-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565002
4-Methylidene-8-azaspiro[4.5]decan-2-one
CID 19887356
3-Methyl-1-piperidin-4-ylbut-3-en-1-one
CID 20735305
3-Methyl-3-prop-2-enylpiperidin-4-one
CID 21652418
3,3,5-Tris(prop-2-enyl)piperidin-4-one
CID 69092834
(3S)-3-methyl-3-(2-methylprop-2-enyl)piperidin-2-one
CID 71486759
1-(5-Methylidenepiperidin-3-yl)ethanone
CID 91206668
2-Methyl-5-piperidin-4-ylpent-1-en-3-one
CID 116563372
1-[(3R)-3-prop-2-enylpiperidin-3-yl]pentan-3-one
CID 153493125
4-(3-Prop-1-en-2-ylpyrrolidin-3-yl)butan-2-one
CID 156047538
6-Methylidene-8-(propylamino)octan-4-one
CID 166967404

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one (CID 116568675) is 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1(CC)CCCNC1.
What is the InChIKey of 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one?
The InChIKey is DRBUCJSZOPOXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-12(6-5-7-13-9-12)11(14)8-10(2)3/h13H,2,4-9H2,1,3H3.
What are the key properties of 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one?
1-(3-ethylpiperidin-3-yl)-3-methylbut-3-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 1-(3-ethylpiperidin-3-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 116568675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).