Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]-
PubChem CID: 606307
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| Compound Synonyms | 54934-87-1, 2-[4-(1,1-Dimethylethyl)-2-methylphenoxy]ethanol, Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]-, SCHEMBL17708050, WZTZVQVDEJEFJV-UHFFFAOYSA-N, DB-355412, 2-(4-tert-Butyl-2-methylphenoxy)ethanol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCOcccccc6C)))CC)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-tert-butyl-2-methylphenoxy)ethanol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WZTZVQVDEJEFJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-[4-tert-butyl-2-methyl-phenoxy]-ethanol |
| Esol Class | Soluble |
| Functional Groups | CO, cOC |
| Compound Name | Ethanol, 2-[4-(1,1-dimethylethyl)-2-methylphenoxy]- |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| 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/C13H20O2/c1-10-9-11(13(2,3)4)5-6-12(10)15-8-7-14/h5-6,9,14H,7-8H2,1-4H3 |
| Smiles | CC1=C(C=CC(=C1)C(C)(C)C)OCCO |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090605