2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid

C12H18N2O3 — CID 106714170

IUPAC2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1ncccc1=O)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-3-4-9-14-10(15)6-5-8-13-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyHYVMQLAJMZQRPJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.52
Rot. Bonds6

About 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid

2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid (PubChem CID 106714170) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid
PubChem CID106714170
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid
SMILESCC(C)(CCCCn1ncccc1=O)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-3-4-9-14-10(15)6-5-8-13-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyHYVMQLAJMZQRPJ-UHFFFAOYSA-N
XLogP1.52
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-(6-oxopyridazin-1-yl)hexanoate
CID 64296617
6-(6-Oxopyridazin-1-yl)hexanoic acid
CID 64297753
2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanoic acid
CID 65248080
2,2-Dimethyl-5-(6-oxopyridazin-1-yl)pentanoic acid
CID 65254803
2-[1-[(6-Oxopyridazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498245
6-(4-Methyl-6-oxopyridazin-1-yl)hexanoic acid
CID 106548378
2,2-Dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanoic acid
CID 106549139
6-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
CID 106714216
6-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2,2-dimethylhexanoic acid
CID 106714217
6-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylhexanoic acid
CID 106714218
2,2-Dimethyl-6-(4-methyl-6-oxopyridazin-1-yl)hexanoic acid
CID 106714219
2,2-Dimethyl-6-(3-methyl-6-oxopyridazin-1-yl)hexanoic acid
CID 113868683

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid (CID 106714170) is 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid is CC(C)(CCCCn1ncccc1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid?
The InChIKey is HYVMQLAJMZQRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-3-4-9-14-10(15)6-5-8-13-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid?
2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(6-oxopyridazin-1-yl)hexanoic acid is sourced from PubChem (CID 106714170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).