6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid

C13H20N2O4 — CID 106714218

IUPAC6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid
SMILESCOc1ccc(=O)n(CCCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H20N2O4/c1-13(2,12(17)18)8-4-5-9-15-11(16)7-6-10(14-15)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyBOHLNWPZIXLMOC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.53
Rot. Bonds7

About 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid

6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid (PubChem CID 106714218) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid
PubChem CID106714218
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid
SMILESCOc1ccc(=O)n(CCCCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H20N2O4/c1-13(2,12(17)18)8-4-5-9-15-11(16)7-6-10(14-15)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyBOHLNWPZIXLMOC-UHFFFAOYSA-N
XLogP1.53
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid (CID 106714218) is 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid is COc1ccc(=O)n(CCCCC(C)(C)C(=O)O)n1.
What is the InChIKey of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid?
The InChIKey is BOHLNWPZIXLMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,12(17)18)8-4-5-9-15-11(16)7-6-10(14-15)19-3/h6-7H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid?
6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).