hexadecanoic acid;2,3,5-trimethylpyrazine

C23H42N2O2 — CID 174550424

IUPAChexadecanoic acid;2,3,5-trimethylpyrazine
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1cnc(C)c(C)n1
InChIInChI=1S/C16H32O2.C7H10N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-4-8-6(2)7(3)9-5/h2-15H2,1H3,(H,17,18);4H,1-3H3
InChIKeyZVOVPHHQOBVTAM-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.95
Rot. Bonds14

About hexadecanoic acid;2,3,5-trimethylpyrazine

hexadecanoic acid;2,3,5-trimethylpyrazine (PubChem CID 174550424) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is hexadecanoic acid;2,3,5-trimethylpyrazine.

Molecular Properties

Compound Namehexadecanoic acid;2,3,5-trimethylpyrazine
PubChem CID174550424
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Namehexadecanoic acid;2,3,5-trimethylpyrazine
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1cnc(C)c(C)n1
InChIInChI=1S/C16H32O2.C7H10N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-4-8-6(2)7(3)9-5/h2-15H2,1H3,(H,17,18);4H,1-3H3
InChIKeyZVOVPHHQOBVTAM-UHFFFAOYSA-N
XLogP6.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.95
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 hexadecanoic acid;2,3,5-trimethylpyrazine?
The IUPAC name of hexadecanoic acid;2,3,5-trimethylpyrazine (CID 174550424) is hexadecanoic acid;2,3,5-trimethylpyrazine.
What is the SMILES notation for hexadecanoic acid;2,3,5-trimethylpyrazine?
The canonical SMILES for hexadecanoic acid;2,3,5-trimethylpyrazine is CCCCCCCCCCCCCCCC(=O)O.Cc1cnc(C)c(C)n1.
What is the InChIKey of hexadecanoic acid;2,3,5-trimethylpyrazine?
The InChIKey is ZVOVPHHQOBVTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C7H10N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-4-8-6(2)7(3)9-5/h2-15H2,1H3,(H,17,18);4H,1-3H3.
What are the key properties of hexadecanoic acid;2,3,5-trimethylpyrazine?
hexadecanoic acid;2,3,5-trimethylpyrazine has a molecular weight of 378.60 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;2,3,5-trimethylpyrazine is sourced from PubChem (CID 174550424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).