6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid

C13H20N2O2 — CID 59842127

IUPAC6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid
SMILESCC(C)(C)CCCCc1cncc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)7-5-4-6-10-8-14-9-11(15-10)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyGEYCFUWSPVJQOJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.93
Rot. Bonds5

About 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid

6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid (PubChem CID 59842127) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid
PubChem CID59842127
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid
SMILESCC(C)(C)CCCCc1cncc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)7-5-4-6-10-8-14-9-11(15-10)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyGEYCFUWSPVJQOJ-UHFFFAOYSA-N
XLogP2.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid (CID 59842127) is 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid is CC(C)(C)CCCCc1cncc(C(=O)O)n1.
What is the InChIKey of 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid?
The InChIKey is GEYCFUWSPVJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)7-5-4-6-10-8-14-9-11(15-10)12(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid?
6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5-dimethylhexyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 59842127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).