1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone

C12H17NO — CID 170615631

IUPAC1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
SMILESC=C(C)C#CC1CCCCN1C(C)=O
InChIInChI=1S/C12H17NO/c1-10(2)7-8-12-6-4-5-9-13(12)11(3)14/h12H,1,4-6,9H2,2-3H3
InChIKeyIEFOFGQOGLYOLK-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.97
Rot. Bonds

About 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone

1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone (PubChem CID 170615631) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
PubChem CID170615631
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
SMILESC=C(C)C#CC1CCCCN1C(C)=O
InChIInChI=1S/C12H17NO/c1-10(2)7-8-12-6-4-5-9-13(12)11(3)14/h12H,1,4-6,9H2,2-3H3
InChIKeyIEFOFGQOGLYOLK-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(dimethylamino)prop-1-ynyl]piperidin-1-yl]ethanone
CID 14761798
(2S)-1-acetylazepane-2-carbonitrile
CID 125042026
1-[4-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone
CID 170615645
1-(2-hydroxypiperidin-1-yl)ethanone
CID 70448488
1-[(2R)-1-acetylpiperidin-2-yl]ethanone
CID 58356057
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
1-[2-(dimethylamino)piperidin-1-yl]ethanone
CID 90836740
1-acetylpiperidine-2-carboxylic acid;ethane
CID 144674830
1-(2-prop-2-enylpiperidin-1-yl)ethanone
CID 11116438
1-[(2S)-2-prop-2-enylpiperidin-1-yl]ethanone
CID 93476405
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone (CID 170615631) is 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone is C=C(C)C#CC1CCCCN1C(C)=O.
What is the InChIKey of 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
The InChIKey is IEFOFGQOGLYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(2)7-8-12-6-4-5-9-13(12)11(3)14/h12H,1,4-6,9H2,2-3H3.
What are the key properties of 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone?
1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone has a molecular weight of 191.27 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbut-3-en-1-ynyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 170615631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).