4,4-dimethyl-1-pent-4-ynylpiperidin-2-one

C12H19NO — CID 131115488

IUPAC4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
SMILESC#CCCCN1CCC(C)(C)CC1=O
InChIInChI=1S/C12H19NO/c1-4-5-6-8-13-9-7-12(2,3)10-11(13)14/h1H,5-10H2,2-3H3
InChIKeyAGERSKQAQHJMJE-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.05
Rot. Bonds3

About 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one

4,4-dimethyl-1-pent-4-ynylpiperidin-2-one (PubChem CID 131115488) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
PubChem CID131115488
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4,4-dimethyl-1-pent-4-ynylpiperidin-2-one
SMILESC#CCCCN1CCC(C)(C)CC1=O
InChIInChI=1S/C12H19NO/c1-4-5-6-8-13-9-7-12(2,3)10-11(13)14/h1H,5-10H2,2-3H3
InChIKeyAGERSKQAQHJMJE-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-ynyl-4,4-dimethylpiperidin-2-one
CID 130664265
3,3-dimethyl-1-pent-4-ynylpyrrolidine-2,5-dione
CID 115872212
3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
CID 126989654
ethane;1,4,4-trimethylpiperidin-2-one
CID 143025002
1-hex-5-ynyl-3,3-dimethylpyrrolidine-2,5-dione
CID 106209087
2-pent-4-ynyl-2-azaspiro[4.6]undecane-1,3-dione
CID 106220356
4,4-dimethyl-1-(2-methyl-3-sulfanylpropyl)piperidin-2-one
CID 130663665
5,5-dimethyl-1-[5-(methylamino)hexyl]azepan-2-one
CID 65284281
4,4-dimethyl-1-phosphanylpiperidin-2-one
CID 143261416
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
CID 106222106

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one?
The IUPAC name of 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one (CID 131115488) is 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one is C#CCCCN1CCC(C)(C)CC1=O.
What is the InChIKey of 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one?
The InChIKey is AGERSKQAQHJMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-5-6-8-13-9-7-12(2,3)10-11(13)14/h1H,5-10H2,2-3H3.
What are the key properties of 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one?
4,4-dimethyl-1-pent-4-ynylpiperidin-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-pent-4-ynylpiperidin-2-one is sourced from PubChem (CID 131115488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).