6-tert-Butyl-m-cresol
PubChem CID: 6937
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| Compound Synonyms | 6-tert-Butyl-m-cresol, 88-60-8, 2-tert-Butyl-5-methylphenol, 6-tert-Butyl-3-methylphenol, 2-(tert-butyl)-5-methylphenol, 5-Methyl-2-tert-butylphenol, Phenol, 2-(1,1-dimethylethyl)-5-methyl-, 3-Methyl-6-tert-butylphenol, m-Cresol, 6-tert-butyl-, 2-tert-butyl-5-methyl-phenol, 6-tert-Butyl-3-cresol, HSDB 5260, UNII-UXV32MJ2CA, 2-t-Butyl-5-methylphenol, EINECS 201-842-3, NSC 48467, BRN 1908225, DTXSID2026529, Phenol, 2-tert-butyl-5-methyl-, Benzene, 1-tert-butyl-2-hydroxy-4-methyl-, 2-(1,1-DIMETHYLETHYL)-5-METHYLPHENOL, MFCD00002308, NSC-48467, UXV32MJ2CA, 5-Methyl-2-(1,1-dimethylethyl)-phenol, DTXCID806529, EC 201-842-3, 4-06-00-03400 (Beilstein Handbook Reference), 2-(1,1-DIMETHYLETHYL)-5-METHYLPHENOL [HSDB], CAS-88-60-8, 6-t-butyl-m-cresol, 6tertButylmcresol, NSC48467, mCresol, 6tertbutyl, 6-t-butyl-3-cresol, 2tertButyl5methylphenol, 3Methyl6tertbutylphenol, 5Methyl2tertbutylphenol, 6tertButyl3methylphenol, 3-methyl-6-t-butylphenol, SCHEMBL180815, GTPL4111, CHEMBL1880057, Benzene, 1tertbutyl2hydroxy4methyl, Phenol,1-dimethylethyl)-5-methyl-, Tox21_201418, Tox21_300486, 2-tert-Butyl-5-methylphenol, 95%, Phenol, 2(1,1dimethylethyl)5methyl, AKOS000120129, NCGC00164216-01, NCGC00164216-02, NCGC00164216-03, NCGC00254288-01, NCGC00258969-01, BS-17803, FB158840, PD051571, DB-057088, B0718, CS-0037719, NS00003864, EN300-21368, W18665, Q27074017 |
|---|---|
| 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 | Ccccccc6)O))CC)C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 146.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, P10275, Q16236, P04792, P19838, P05412 |
| Iupac Name | 2-tert-butyl-5-methylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOUQAVYLRNOXDO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.203 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.651 |
| Synonyms | 3-methyl-6-tert-butylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 6-tert-Butyl-m-cresol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| 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 | -3.4555376000000004 |
| Inchi | InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rhododendron Anthopogon (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20518303 - 13. Outgoing r'ship
FOUND_INto/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all