1-but-3-ynyl-4,4-dimethylpiperidin-2-one

C11H17NO — CID 130664265

IUPAC1-but-3-ynyl-4,4-dimethylpiperidin-2-one
SMILESC#CCCN1CCC(C)(C)CC1=O
InChIInChI=1S/C11H17NO/c1-4-5-7-12-8-6-11(2,3)9-10(12)13/h1H,5-9H2,2-3H3
InChIKeyOQTYBAPWAICXQQ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.66
Rot. Bonds2

About 1-but-3-ynyl-4,4-dimethylpiperidin-2-one

1-but-3-ynyl-4,4-dimethylpiperidin-2-one (PubChem CID 130664265) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-but-3-ynyl-4,4-dimethylpiperidin-2-one.

Molecular Properties

Compound Name1-but-3-ynyl-4,4-dimethylpiperidin-2-one
PubChem CID130664265
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-but-3-ynyl-4,4-dimethylpiperidin-2-one
SMILESC#CCCN1CCC(C)(C)CC1=O
InChIInChI=1S/C11H17NO/c1-4-5-7-12-8-6-11(2,3)9-10(12)13/h1H,5-9H2,2-3H3
InChIKeyOQTYBAPWAICXQQ-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.66
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

4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
CID 131115488
3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
CID 126989654
ethane;1,4,4-trimethylpiperidin-2-one
CID 143025002
1-but-3-ynylpyrrolidine-2,5-dione
CID 11298061
4,4-dimethyl-1-(2-methyl-3-sulfanylpropyl)piperidin-2-one
CID 130663665
4,4-dimethyl-1-phosphanylpiperidin-2-one
CID 143261416
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
1-but-3-ynyl-5-methyl-1,3-diazinane-2,4-dione
CID 77069594
1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
1-but-3-ynyl-3,3-dimethylpiperazine-2,6-dione
CID 66069047
11-but-3-ynyl-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64972524

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4,4-dimethylpiperidin-2-one?
The IUPAC name of 1-but-3-ynyl-4,4-dimethylpiperidin-2-one (CID 130664265) is 1-but-3-ynyl-4,4-dimethylpiperidin-2-one.
What is the SMILES notation for 1-but-3-ynyl-4,4-dimethylpiperidin-2-one?
The canonical SMILES for 1-but-3-ynyl-4,4-dimethylpiperidin-2-one is C#CCCN1CCC(C)(C)CC1=O.
What is the InChIKey of 1-but-3-ynyl-4,4-dimethylpiperidin-2-one?
The InChIKey is OQTYBAPWAICXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-4-5-7-12-8-6-11(2,3)9-10(12)13/h1H,5-9H2,2-3H3.
What are the key properties of 1-but-3-ynyl-4,4-dimethylpiperidin-2-one?
1-but-3-ynyl-4,4-dimethylpiperidin-2-one has a molecular weight of 179.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4,4-dimethylpiperidin-2-one is sourced from PubChem (CID 130664265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).