3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid

C11H15NO4 — CID 71163572

IUPAC3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)cc(C)[nH]c1=O
InChIInChI=1S/C11H15NO4/c1-3-4-5-16-9-8(11(14)15)6-7(2)12-10(9)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXPVKKXWHUKYOAO-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.56
Rot. Bonds5

About 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid

3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid (PubChem CID 71163572) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid
PubChem CID71163572
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)cc(C)[nH]c1=O
InChIInChI=1S/C11H15NO4/c1-3-4-5-16-9-8(11(14)15)6-7(2)12-10(9)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyXPVKKXWHUKYOAO-UHFFFAOYSA-N
XLogP1.56
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid?
The IUPAC name of 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid (CID 71163572) is 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid is CCCCOc1c(C(=O)O)cc(C)[nH]c1=O.
What is the InChIKey of 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid?
The InChIKey is XPVKKXWHUKYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-4-5-16-9-8(11(14)15)6-7(2)12-10(9)13/h6H,3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid?
3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-6-methyl-2-oxo-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 71163572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).