Phenol, 3-(1,1-dimethylethyl)-
PubChem CID: 11450
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| Compound Synonyms | 3-tert-Butylphenol, 585-34-2, m-tert-Butylphenol, 3-(tert-butyl)phenol, Phenol, 3-(1,1-dimethylethyl)-, 3-t-Butylphenol, 3-tert-butyl-phenol, Phenol, m-tert-butyl-, MFCD00002300, DTXSID9044825, Phenol, 3-tert-butyl-, EINECS 209-553-4, 2382U55WN2, DTXCID7024825, CHEBI:34348, 3-(1,1-DIMETHYLETHYL)PHENOL, 5-TERT-BUTYL-1-HYDROXYBENZENE, mtertButylphenol, UNII-2382U55WN2, 3-tertbutylphenol, 3-tert.butylphenol, m-tert.-butylphenol, 3-tert.-butylphenol, 3-tert-Butyl phenol, ST50824235, M-TERT-BUTYL-PHENOL, 3-tert-butyl-hydroxybenzene, 3-tert-Butylphenol, 99%, SCHEMBL50933, BIDD:ER0561, Phenol, 3(1,1dimethylethyl), CHEMBL224899, 3-(1,1-dimethylethyl)-phenol, CYEKUDPFXBLGHH-UHFFFAOYSA-, Tox21_301686, AKOS000120521, NCGC00256058-01, AC-26474, AS-14546, CAS-585-34-2, B0731, CS-0015724, NS00015220, EN300-20961, O11053, A831909, AE-562/43460593, Q27116004, InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3, 209-553-4 |
|---|---|
| Ghose Rule | False |
| 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 | Occcccc6)CC)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 123.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-tert-butylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYEKUDPFXBLGHH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.754 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.344 |
| Synonyms | 3-tert-butylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | Phenol, 3-(1,1-dimethylethyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| 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 | -3.1880065636363635 |
| Inchi | InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 |
| Smiles | CC(C)(C)C1=CC(=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497