1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one

C13H19NO — CID 105117428

IUPAC1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1ccc(C)nc1C
InChIInChI=1S/C13H19NO/c1-5-11(6-2)13(15)12-8-7-9(3)14-10(12)4/h7-8,11H,5-6H2,1-4H3
InChIKeyHYDWRGDRXFBCMT-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one

1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one (PubChem CID 105117428) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one
PubChem CID105117428
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1ccc(C)nc1C
InChIInChI=1S/C13H19NO/c1-5-11(6-2)13(15)12-8-7-9(3)14-10(12)4/h7-8,11H,5-6H2,1-4H3
InChIKeyHYDWRGDRXFBCMT-UHFFFAOYSA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one (CID 105117428) is 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1ccc(C)nc1C.
What is the InChIKey of 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one?
The InChIKey is HYDWRGDRXFBCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-11(6-2)13(15)12-8-7-9(3)14-10(12)4/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one?
1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one is sourced from PubChem (CID 105117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).