1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one

C13H19NO — CID 79745157

IUPAC1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)C)nc1
InChIInChI=1S/C13H19NO/c1-5-10-6-7-11(14-9-10)8-12(15)13(2,3)4/h6-7,9H,5,8H2,1-4H3
InChIKeyZCYFWDCPPQWUPX-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.80
Rot. Bonds3

About 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one

1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one (PubChem CID 79745157) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one
PubChem CID79745157
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one
SMILESCCc1ccc(CC(=O)C(C)(C)C)nc1
InChIInChI=1S/C13H19NO/c1-5-10-6-7-11(14-9-10)8-12(15)13(2,3)4/h6-7,9H,5,8H2,1-4H3
InChIKeyZCYFWDCPPQWUPX-UHFFFAOYSA-N
XLogP2.80
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one (CID 79745157) is 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one is CCc1ccc(CC(=O)C(C)(C)C)nc1.
What is the InChIKey of 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one?
The InChIKey is ZCYFWDCPPQWUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-10-6-7-11(14-9-10)8-12(15)13(2,3)4/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one?
1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 79745157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).