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

C19H32N2O2 — CID 25027909

IUPAC(3,5,6-trimethylpyrazin-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1nc(C)c(C)nc1C
InChIInChI=1S/C19H32N2O2/c1-5-6-7-8-9-10-11-12-13-14-18(22)23-19-17(4)20-15(2)16(3)21-19/h5-14H2,1-4H3
InChIKeyMGGDDFMQJARESG-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.23
Rot. Bonds11

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

(3,5,6-trimethylpyrazin-2-yl) dodecanoate (PubChem CID 25027909) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl) dodecanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl) dodecanoate
PubChem CID25027909
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(3,5,6-trimethylpyrazin-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1nc(C)c(C)nc1C
InChIInChI=1S/C19H32N2O2/c1-5-6-7-8-9-10-11-12-13-14-18(22)23-19-17(4)20-15(2)16(3)21-19/h5-14H2,1-4H3
InChIKeyMGGDDFMQJARESG-UHFFFAOYSA-N
XLogP5.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.23
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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Related Compounds

(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(4-dodecanoyloxy-5-ethyl-2-methylfuran-3-yl) dodecanoate
CID 139797721
sulfanyl heptanoate
CID 57174280
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
ethyl tetradecanoate
CID 89052756

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl) dodecanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl) dodecanoate (CID 25027909) is (3,5,6-trimethylpyrazin-2-yl) dodecanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl) dodecanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl) dodecanoate?
The InChIKey is MGGDDFMQJARESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-5-6-7-8-9-10-11-12-13-14-18(22)23-19-17(4)20-15(2)16(3)21-19/h5-14H2,1-4H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl) dodecanoate?
(3,5,6-trimethylpyrazin-2-yl) dodecanoate has a molecular weight of 320.48 g/mol, XLogP of 5.23, 11 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) dodecanoate is sourced from PubChem (CID 25027909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).