3,5-Di-tert-butylcatechol
PubChem CID: 66099
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| Compound Synonyms | 3,5-Di-tert-butylcatechol, 1020-31-1, 3,5-di-tert-butylbenzene-1,2-diol, 3,5-Di-tert-butylpyrocatechol, 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-, 3,5-Di-t-butylcatechol, 3,5-ditert-butylbenzene-1,2-diol, 4,6-Di-tert-butylpyrocatechol, Pyrocatechol, 3,5-di-tert-butyl-, MFCD00008819, NSC 59767, UNII-1328KN3F8B, 1,2-Benzenediol, 3,5-di(1,1-dimethylethyl)-, CCRIS 5827, 1328KN3F8B, EINECS 213-816-9, NSC-59767, 122983-47-5, DTXSID4061414, 3,5-Bis(1,1-dimethylethyl)catechol, 3,5-Di-tert-butyl-1,2-benzenediol, DI-TERT-BUTYLCATECHOL, 3,5-, 3,5-bis(tert-butyl)benzene-1,2-diol, 3,5Ditbutylcatechol, 3,5-Di-tert-butyl-1,2-dihydroxybenzene, 3,5-di-t-butylcathechol, 3,5Ditertbutylpyrocatechol, 4,6Ditertbutylpyrocatechol, 3,5-di-t-butyl catechol, 3,5-Ditert-butyl-catechol, 3,5-ditertiarybutylcatechol, Oprea1_834691, Pyrocatechol, 3,5ditertbutyl, 881376-69-8, SCHEMBL247483, Pyrocatechol,5-di-tert-butyl-, 3,5-DTBC, CHEMBL1795400, DTXCID6032695, DTXSID401263126, 3,5-Di-tert-butylcatechol, 98%, NSC59767, 1, 3,5-di(1,1-dimethylethyl)-, 1, 3,5-bis(1,1-dimethylethyl)-, AKOS015837934, PS-7820, SY011188, 1,2-dihydroxy-3,5-di-tert-butyl benzene, 1,2Benzenediol, 3,5bis(1,1dimethylethyl), 1,2Benzenediol, 3,5di(1,1dimethylethyl), DB-080799, DB-365755, CS-0154919, D2432, NS00023102, EN300-77174, 3,5-Bis(1,1-dimethylethyl)-2-hydroxyphenoxy, Q27251465, F0001-0073, Z1192367739, 1,2-Benzenediol,3,5-bis(1,1-dimethylethyl)-,labeled with oxygen-18(9ci), 515160-78-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Occcccc6O))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 | 234.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-ditert-butylbenzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PJZLSMMERMMQBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,5-di-tert-butyl pyrocatechol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | 3,5-Di-tert-butylcatechol |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| 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/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3 |
| Smiles | CC(C)(C)C1=CC(=C(C(=C1)O)O)C(C)(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720