2,5-Dimethylstyrene
PubChem CID: 16265
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| Compound Synonyms | 2,5-DIMETHYLSTYRENE, 2039-89-6, 1,4-Dimethyl-2-vinylbenzene, Benzene, 2-ethenyl-1,4-dimethyl-, Styrene, 2,5-dimethyl-, 1,4-Dimethyl-2-ethenylbenzene, 2-ethenyl-1,4-dimethylbenzene, UNII-RTM6P5K8CA, RTM6P5K8CA, EINECS 218-028-9, NSC 73477, BRN 2203656, MFCD00008614, NSC-73477, DTXSID6074702, 4-05-00-01385 (Beilstein Handbook Reference), 2,5-Dimethylstyrene (stabilized with 4-tert-butylcatechol), NSC73477, Styrene,5-dimethyl-, DTXCID3036280, WLN: 1U1R B1 E1, AKOS009157096, FD34445, AS-61158, SY316389, Benzene, 2-ethenyl-1,4-dimethyl-(9CI), NS00021825, D97352, EN300-388620, Q27288284, 2,5-Dimethylstyrene, contains 500 ppm tert-Butylcatechol as stabilizer, 98%, 218-028-9 |
|---|---|
| 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)ccc6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 2,5-dimethylstyrene is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. 2,5-dimethylstyrene can be found in rosemary, which makes 2,5-dimethylstyrene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-1,4-dimethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Styrenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBWWINQJTZYDFK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.818 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 3.457 |
| Synonyms | 1, 4-Dimethyl-2-vinylbenzene, 1,4-Dimethyl-2-ethenylbenzene, 1,4-Dimethyl-2-vinylbenzene, 2,5-Dimethylstyrene, Benzene, 2-ethenyl-1,4-dimethyl-, Benzene, 2-ethenyl-1,4-dimethyl- (9CI), Styrene, 2,5-dimethyl-, 2,5-dimethyl styrene, 2,5-dimethyl styrene+, 2,5-dimethylstyrene, 2,5‐dimethyl styrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 2,5-Dimethylstyrene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6584772 |
| Inchi | InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3 |
| Smiles | CC1=CC(=C(C=C1)C)C=C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Styrenes |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699302 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712042 - 3. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3498 - 4. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345 - 5. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 6. Outgoing r'ship
FOUND_INto/from Pistacia Vera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698558 - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643811 - 9. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all