2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid

C12H17NO3 — CID 79885765

IUPAC2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(=O)cc(C)n1C(C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3/c1-7(2)11(12(15)16)13-8(3)5-10(14)6-9(13)4/h5-7,11H,1-4H3,(H,15,16)
InChIKeyOYKNHARWDCBNMM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.75
Rot. Bonds3

About 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid

2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 79885765) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID79885765
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(=O)cc(C)n1C(C(=O)O)C(C)C
InChIInChI=1S/C12H17NO3/c1-7(2)11(12(15)16)13-8(3)5-10(14)6-9(13)4/h5-7,11H,1-4H3,(H,15,16)
InChIKeyOYKNHARWDCBNMM-UHFFFAOYSA-N
XLogP1.75
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 79885765) is 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid is Cc1cc(=O)cc(C)n1C(C(=O)O)C(C)C.
What is the InChIKey of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is OYKNHARWDCBNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(2)11(12(15)16)13-8(3)5-10(14)6-9(13)4/h5-7,11H,1-4H3,(H,15,16).
What are the key properties of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid?
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 79885765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).