2,4-Dimethylstyrene
PubChem CID: 16694
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| Compound Synonyms | 2,4-DIMETHYLSTYRENE, 2234-20-0, 2,4-Dimethyl-1-vinylbenzene, 4-Vinyl-m-xylene, 1-ethenyl-2,4-dimethylbenzene, 1,3-Dimethyl-4-vinylbenzene, 1-Vinyl-2,4-dimethylbenzene, Styrene, 2,4-dimethyl-, Benzene, 1-ethenyl-2,4-dimethyl-, 1,3-Dimethyl-4-ethenylbenzene, EINECS 218-781-3, NSC 62089, UNII-543ES1O25E, BRN 2037627, 543ES1O25E, NSC-62089, DTXSID00176875, NSC62089, MFCD00014937, Styrene,4-dimethyl-, 2,4-dimethyl-styrene, DTXCID0099366, WLN: 1U1R B1 D1, 2,4-Dimethyl-1-vinylbenzene #, AKOS009157722, FD03646, Benzene, 1-ethenyl-2,4-dimethyl-(9CI), CS-0158031, NS00021869, D83821, EN300-1243718, Q27261154, 2,4-Dimethylstyrene, 97%, contains ~500 ppm tert-butylcatechol as stabilizer, 25990-16-3 |
|---|---|
| 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=Ccccccc6C)))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 | 115.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-2,4-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 | OEVVKKAVYQFQNV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.893 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.453 |
| Synonyms | 2,4-dimethylstyrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 2,4-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 | -3.6584772 |
| Inchi | InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3 |
| Smiles | CC1=CC(=C(C=C1)C=C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287008