2,4,5-Trimethyloxazole
PubChem CID: 30215
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| Compound Synonyms | FEMA 4394, 2,4,5-TRIMETHYLOXAZOLE, 20662-84-4, Trimethyloxazole, Oxazole, trimethyl-, 2,4,5-Trimethyl-1,3-oxazole, Oxazole, 2,4,5-trimethyl-, trimethyl-1,3-oxazole, EINECS 243-952-4, B04PF51WXI, MFCD00005308, Oxazole, 2,4,5-trimethyl, TRIMETHYLOXAZOLE [FHFI], DTXSID0022274, FEMA NO. 4394, 2,4,5-Trimethyl oxazole, UNII-B04PF51WXI, Trimethyl-Oxazole, 2,4,5-trimethyl-oxazole, SCHEMBL76903, DTXCID302274, 2,4,5-Trimethyloxazole, 95%, CHEBI:179309, 2,4,5-Trimethyl-1,3-oxazole #, 2,4,5-Trimethyloxazole, 99%, FG, AKOS015900489, DS-3980, FT35627, DB-045329, CS-0153589, NS00021839, T2595, Q27274214, InChI=1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H, 243-952-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | Ccoccn5)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Azoles |
| Description | Constituent of roast peanuts, French fries and roast beef volatiles. Trimethyloxazole is found in many foods, some of which are potato, nuts, animal foods, and kohlrabi. |
| Scaffold Graph Node Level | C1COCN1 |
| Classyfire Subclass | Oxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,5-trimethyl-1,3-oxazole |
| Prediction Hob | 1.0 |
| Class | Azoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Oxazoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NO |
| Scaffold Graph Node Bond Level | c1cocn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRLDBDZSLLGDOX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,4,5-Trimethyl-1,3-oxazole, 2,4,5-Trimethyloxazole, Oxazole, 2,4,5-trimethyl, Oxazole, trimethyl-, Trimethyl-oxazole, 2,4,5-trimethyloxazole |
| Esol Class | Very soluble |
| Functional Groups | cnc, coc |
| Compound Name | 2,4,5-Trimethyloxazole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 111.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9617928 |
| Inchi | InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 |
| Smiles | CC1=C(OC(=N1)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2,4,5-trisubstituted oxazoles |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all