8,9-Dehydrothymol
PubChem CID: 6429037
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8,9-Dehydrothymol, 2-isopropenyl-5-methylphenol, 18612-99-2, Phenol, 5-methyl-2-(1-methylethenyl)-, m-Cresol, 6-isopropenyl-, DTXSID60423892, 5-Methyl-2-(1-methylethenyl)phenol, 5-Methyl-2-(prop-1-en-2-yl)phenol, 5-methyl-2-prop-1-en-2-ylphenol, SCHEMBL686122, 2-Isopropenyl-5-methyl-phenol, DTXCID20374730, NS00116371 |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | Ccccccc6)O))C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-prop-1-en-2-ylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IHWFPRKZRRGTTI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 8,9-dehydrothymol, 89-dehydrothymol |
| Esol Class | Soluble |
| Functional Groups | cC(=C)C, cO |
| Compound Name | 8,9-Dehydrothymol |
| Exact Mass | 148.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 148.2 |
| 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/C10H12O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-6,11H,1H2,2-3H3 |
| Smiles | CC1=CC(=C(C=C1)C(=C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15974084