3,5-Dimethylstyrene
PubChem CID: 21476
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| Compound Synonyms | 3,5-DIMETHYLSTYRENE, 1-Ethenyl-3,5-dimethylbenzene, Styrene, 3,5-dimethyl-, 5379-20-4, Benzene, 1-ethenyl-3,5-dimethyl-, 5-Vinyl-m-xylene, 1,3-Dimethyl-5-vinylbenzene, UNII-AYH9L3Z67Y, AYH9L3Z67Y, BRN 2203339, 1-ETHENYL-3,5-DIMETHYL-BENZENE, DIMETHYLSTYRENE, 3,5-, DTXSID30202070, 3,5-dimethyl-styrene, Benzene, 1-ethenyl-3,5-dimethyl- (9CI), DTXCID30124561, AKOS013991711, Benzene, 1-ethenyl-3,5-dimethyl-(9CI), EN300-388635, Q27274190 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | C=CcccC)ccc6)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-3,5-dimethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKMDZVINHIFHLY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3, 5-dimethylstyrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 3,5-Dimethylstyrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 132.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1985772 |
| Inchi | InChI=1S/C10H12/c1-4-10-6-8(2)5-9(3)7-10/h4-7H,1H2,2-3H3 |
| Smiles | CC1=CC(=CC(=C1)C=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050305