4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid

C11H16N2O4 — CID 114994788

IUPAC4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1nc(C)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-8-4-5-9(14)13(12-8)11(2,10(15)16)6-7-17-3/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyOHCSYWADPFFJLM-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.39
Rot. Bonds5

About 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid

4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 114994788) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
PubChem CID114994788
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid
SMILESCOCCC(C)(C(=O)O)n1nc(C)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-8-4-5-9(14)13(12-8)11(2,10(15)16)6-7-17-3/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyOHCSYWADPFFJLM-UHFFFAOYSA-N
XLogP0.39
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid (CID 114994788) is 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid is COCCC(C)(C(=O)O)n1nc(C)ccc1=O.
What is the InChIKey of 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is OHCSYWADPFFJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-4-5-9(14)13(12-8)11(2,10(15)16)6-7-17-3/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid?
4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-2-(3-methyl-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 114994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).