2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid

C11H13NO3 — CID 104823190

IUPAC2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C)C(=O)O)cn1
InChIInChI=1S/C11H13NO3/c1-7(11(14)15)5-10(13)9-4-3-8(2)12-6-9/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyDXBJGHHVRGJHCG-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.68
Rot. Bonds4

About 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid

2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid (PubChem CID 104823190) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
PubChem CID104823190
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(C)C(=O)O)cn1
InChIInChI=1S/C11H13NO3/c1-7(11(14)15)5-10(13)9-4-3-8(2)12-6-9/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyDXBJGHHVRGJHCG-UHFFFAOYSA-N
XLogP1.68
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid (CID 104823190) is 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(C)C(=O)O)cn1.
What is the InChIKey of 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
The InChIKey is DXBJGHHVRGJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(11(14)15)5-10(13)9-4-3-8(2)12-6-9/h3-4,6-7H,5H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid?
2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-methyl-3-pyridinyl)-4-oxobutanoic acid is sourced from PubChem (CID 104823190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).