4-(2,2,4-Trimethylpentyl) phenol
PubChem CID: 91750139
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| Compound Synonyms | SCHEMBL25865911, RNWSQHCPJBUHPH-UHFFFAOYSA-N, 4-(1,1,4-trimethylpentyl)phenol, 4-(2,2,4-Trimethylpentyl) phenol |
|---|---|
| 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 | CCCCCcccccc6))O)))))C)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 | 176.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,5-dimethylhexan-2-yl)phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RNWSQHCPJBUHPH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-(2,2,4-trimethylpentyl) phenol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | 4-(2,2,4-Trimethylpentyl) phenol |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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/C14H22O/c1-11(2)9-10-14(3,4)12-5-7-13(15)8-6-12/h5-8,11,15H,9-10H2,1-4H3 |
| Smiles | CC(C)CCC(C)(C)C1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Farcta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1652