Phenol, 4-(2-methylpropyl)-
PubChem CID: 123212
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| Compound Synonyms | 4-Isobutylphenol, 4167-74-2, p-Isobutylphenol, 4-(2-methylpropyl)phenol, Phenol, 4-(2-methylpropyl)-, 4-Isobutyl-phenol, Phenol, p-isobutyl-, SCHEMBL36323, CHEMBL108850, DTXSID90961893, MFCD01846454, AKOS004908149, BS-49867, DB-099366, CS-0154240, NS00121563, E76247, EN300-1846444, 4-Isobutylphenol, Phenol, 4-(2-methylpropyl)-, 4-Isobutylphenol |
|---|---|
| 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 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | CCCcccccc6))O))))))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 | 101.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-methylpropyl)phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDEHXPCZWFXRKC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.593 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.434 |
| Synonyms | 4-(2-methylpropyl)-phenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | Phenol, 4-(2-methylpropyl)- |
| 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 | -3.1661065636363634 |
| Inchi | InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3 |
| Smiles | CC(C)CC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698328