2-Isobutyl-3,5,6-trimethylpyrazine
PubChem CID: 521191
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| Compound Synonyms | 2-Isobutyl-3,5,6-trimethylpyrazine, 46187-37-5, 2,3,5-trimethyl-6-(2-methylpropyl)pyrazine, Pyrazine, trimethyl(2-methylpropyl)- (9CI), trimethylisobutylpyrazine, 2-(2-Methylpropyl)-3,5,6-trimethylpyrazine, MFCD08457810, Pyrazine, trimethyl(2-methylpropyl)-, SCHEMBL10392933, DTXSID10334580, CMCOFWHSAGPVSF-UHFFFAOYSA-N, AKOS006291217, DS-6992, 2-Isobutyl-3,5,6-trimethylpyrazine #, Pyrazine, 3,5,6-trimethyl-2-isobutyl, DB-338500, CS-0061033, NS00113881, W17944 |
|---|---|
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-trimethyl-6-(2-methylpropyl)pyrazine |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C11H18N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMCOFWHSAGPVSF-UHFFFAOYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.141 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.884 |
| Compound Name | 2-Isobutyl-3,5,6-trimethylpyrazine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 178.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.147 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7991682615384614 |
| Inchi | InChI=1S/C11H18N2/c1-7(2)6-11-10(5)12-8(3)9(4)13-11/h7H,6H2,1-5H3 |
| Smiles | CC1=C(N=C(C(=N1)C)CC(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients