2,6-Di-tert-butyl-4-chlorophenol
PubChem CID: 77728
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| Compound Synonyms | 2,6-Di-tert-butyl-4-chlorophenol, 4096-72-4, 2,6-Ditert-butyl-4-chlorophenol, UNII-1Q5NLT427A, Phenol, 4-chloro-2,6-bis(1,1-dimethylethyl)-, 1Q5NLT427A, EINECS 223-851-1, Phenol, 2,6-di-tert-butyl-4-chloro-, DTXSID40193965, 4-CHLORO-2,6-DI-TERT-BUTYLPHENOL, 5-CHLORO,1,3-DITERT.BUTYL,2-HYDROXY-BENZENE, SCHEMBL47579, 4-chloro-2,6-di-t-butylphenol, DTXCID80116456, 2,6-Ditert-butyl-4-chlorophenol #, STL575127, AKOS024329106, AS-60820, CS-0364995, NS00030890, 2,6-Bis(1,1-dimethylethyl)-4-chloro-phenol, D93460, Q27252742, 223-851-1 |
|---|---|
| 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 | Clcccccc6)CC)C)C)))O))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 | 212.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-ditert-butyl-4-chlorophenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H21ClO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WLQMYDWPKCQDPQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,6-di-tert-butyl-4-chlorophenol |
| Esol Class | Moderately soluble |
| Functional Groups | cCl, cO |
| Compound Name | 2,6-Di-tert-butyl-4-chlorophenol |
| Exact Mass | 240.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.128 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 240.77 |
| 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 |
| Inchi | InChI=1S/C14H21ClO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3 |
| Smiles | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)Cl |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965