2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine

C16H28N2 — CID 58205117

IUPAC2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine
SMILESCC(C)(C)CCCCc1cnc(C(C)(C)C)cn1
InChIInChI=1S/C16H28N2/c1-15(2,3)10-8-7-9-13-11-18-14(12-17-13)16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyBPVDNOLWNAWKQY-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.53
Rot. Bonds4

About 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine

2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine (PubChem CID 58205117) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine.

Molecular Properties

Compound Name2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine
PubChem CID58205117
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine
SMILESCC(C)(C)CCCCc1cnc(C(C)(C)C)cn1
InChIInChI=1S/C16H28N2/c1-15(2,3)10-8-7-9-13-11-18-14(12-17-13)16(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeyBPVDNOLWNAWKQY-UHFFFAOYSA-N
XLogP4.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-5-(5,5-dimethylhexyl)pyrazine?
The IUPAC name of 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine (CID 58205117) is 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine.
What is the SMILES notation for 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine?
The canonical SMILES for 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine is CC(C)(C)CCCCc1cnc(C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine?
The InChIKey is BPVDNOLWNAWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-15(2,3)10-8-7-9-13-11-18-14(12-17-13)16(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine?
2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine has a molecular weight of 248.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(5,5-dimethylhexyl)pyrazine is sourced from PubChem (CID 58205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).