6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid

C14H22N2O4 — CID 106714186

IUPAC6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid
SMILESCc1c(C)c(=O)n(CCCCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C14H22N2O4/c1-9-10(2)12(18)16(15-11(9)17)8-6-5-7-14(3,4)13(19)20/h5-8H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyQSMRHBHAZGACJA-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.43
Rot. Bonds6

About 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid

6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid (PubChem CID 106714186) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid
PubChem CID106714186
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid
SMILESCc1c(C)c(=O)n(CCCCC(C)(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C14H22N2O4/c1-9-10(2)12(18)16(15-11(9)17)8-6-5-7-14(3,4)13(19)20/h5-8H2,1-4H3,(H,15,17)(H,19,20)
InChIKeyQSMRHBHAZGACJA-UHFFFAOYSA-N
XLogP1.43
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid with MolForge

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Related Compounds

5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanoic acid
CID 63271261
ethyl 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)hexanoate
CID 64294489
6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)hexanoic acid
CID 64298389
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65247645
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpentanoic acid
CID 65255156
2-[1-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]cyclopropyl]acetic acid
CID 65496549
6-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid
CID 113868681

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid (CID 106714186) is 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid is Cc1c(C)c(=O)n(CCCCC(C)(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid?
The InChIKey is QSMRHBHAZGACJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9-10(2)12(18)16(15-11(9)17)8-6-5-7-14(3,4)13(19)20/h5-8H2,1-4H3,(H,15,17)(H,19,20).
What are the key properties of 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid?
6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).