2-methoxy-3-octylpyrazine

C13H22N2O — CID 528320

IUPAC2-methoxy-3-octylpyrazine
SMILESCCCCCCCCc1nccnc1OC
InChIInChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-13(16-2)15-11-10-14-12/h10-11H,3-9H2,1-2H3
InChIKeyYZEKUSSOIBZUIS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.39
Rot. Bonds8

About 2-methoxy-3-octylpyrazine

2-methoxy-3-octylpyrazine (PubChem CID 528320) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methoxy-3-octylpyrazine.

Molecular Properties

Compound Name2-methoxy-3-octylpyrazine
PubChem CID528320
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-methoxy-3-octylpyrazine
SMILESCCCCCCCCc1nccnc1OC
InChIInChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-13(16-2)15-11-10-14-12/h10-11H,3-9H2,1-2H3
InChIKeyYZEKUSSOIBZUIS-UHFFFAOYSA-N
XLogP3.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
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 2-methoxy-3-octylpyrazine?
The IUPAC name of 2-methoxy-3-octylpyrazine (CID 528320) is 2-methoxy-3-octylpyrazine.
What is the SMILES notation for 2-methoxy-3-octylpyrazine?
The canonical SMILES for 2-methoxy-3-octylpyrazine is CCCCCCCCc1nccnc1OC.
What is the InChIKey of 2-methoxy-3-octylpyrazine?
The InChIKey is YZEKUSSOIBZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-13(16-2)15-11-10-14-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-methoxy-3-octylpyrazine?
2-methoxy-3-octylpyrazine has a molecular weight of 222.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-octylpyrazine is sourced from PubChem (CID 528320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).