(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate

C20H34N2O2 — CID 174550377

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-15-19-18(4)21-16(2)17(3)22-19/h5-15H2,1-4H3
InChIKeyFSVJTQALQUGFJD-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.37
Rot. Bonds12

About (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate

(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate (PubChem CID 174550377) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate
PubChem CID174550377
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-15-19-18(4)21-16(2)17(3)22-19/h5-15H2,1-4H3
InChIKeyFSVJTQALQUGFJD-UHFFFAOYSA-N
XLogP5.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate (CID 174550377) is (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate?
The InChIKey is FSVJTQALQUGFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-5-6-7-8-9-10-11-12-13-14-20(23)24-15-19-18(4)21-16(2)17(3)22-19/h5-15H2,1-4H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate has a molecular weight of 334.50 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl dodecanoate is sourced from PubChem (CID 174550377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).