3,4,5-Trimethylphenol
PubChem CID: 10696
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| Compound Synonyms | 3,4,5-TRIMETHYLPHENOL, 527-54-8, Phenol, 3,4,5-trimethyl-, 3,4,5-Hemimellitenol, 1-Hydroxy-3,4,5-trimethylbenzene, 5-Hydroxy-1,2,3-trimethylbenzene, UNII-8S1I71213X, EINECS 208-418-7, NSC 65648, NSC-65648, 8S1I71213X, DTXSID2060175, CHEBI:38896, SYM-Hemellitenol, NSC65648, 3,5-Hemimellitenol, MFCD00002305, 3,5-Trimethylphenol, 3,4,5-trimethyl-phenol, NCIOpen2_000155, SCHEMBL253926, 1-Hydroxy-3,5-trimethylbenzene, 5-Hydroxy-1,3-trimethylbenzene, DTXCID7041257, 3,4,5-Trimethylphenol, 97%, AKOS015888373, AS-81371, CS-0365811, NS00005893, G77228, Q27118025, 208-418-7 |
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| 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 |
| Deep Smiles | OcccC)ccc6)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cresols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trimethylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | FDQQNNZKEJIHMS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3,4,5-trimethylphenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3,4,5-Trimethylphenol |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| 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/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3 |
| Smiles | CC1=CC(=CC(=C1C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1596