4,6-Di-tert-butyl-o-cresol
PubChem CID: 69224
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| Compound Synonyms | 616-55-7, 4,6-DI-TERT-BUTYL-2-METHYLPHENOL, 2,4-di-tert-butyl-6-methylphenol, Phenol, 2,4-bis(1,1-dimethylethyl)-6-methyl-, 2,4-Ditert-butyl-6-methylphenol, 4,6-Di-tert-butyl-o-cresol, o-Cresol, 4,6-di-tert-butyl-, 87K7BRI932, EINECS 210-485-2, DTXSID3060667, 2-methyl-4,6-di-tert-butylphenol, Phenol, 4,6-di(1,1-dimethylethyl)-2-methyl-, UNII-87K7BRI932, SCHEMBL92890, CHEMBL3120656, DTXCID2043084, 2,4-Di-t-butyl-6-methylphenol, 2,4-Di-tert.-butyl-6-methylphenol, 2,4-Ditert-butyl-6-methylphenol #, 6-Methyl-2,4-di-tert-butyl-phenol, MFCD00155164, AKOS024339850, SY316221, DB-127453, NS00020103, 2,4-bis-(1,1-dimethylethyl)-6-methyl-phenol, 4,6-Di-(1,1-dimethylethyl)-2-methyl phenol, AE-562/43286987, Q27269829, 210-485-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Ccccccc6O))CC)C)C))))CC)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-ditert-butyl-6-methylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZZRZBIPCKQDQR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -4.9 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.226 |
| Synonyms | 4,6-di-tert-butyl-o-cresol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | 4,6-Di-tert-butyl-o-cresol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.564707199999999 |
| Inchi | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)9-12(13(10)16)15(5,6)7/h8-9,16H,1-7H3 |
| Smiles | CC1=CC(=CC(=C1O)C(C)(C)C)C(C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211 - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all