4-Ethylstyrene
PubChem CID: 18940
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| Compound Synonyms | 4-ETHYLSTYRENE, 1-Ethenyl-4-ethylbenzene, 3454-07-7, 1-Ethyl-4-vinylbenzene, p-Ethylstyrene, p-Ethylvinylbenzene, Benzene, 1-ethenyl-4-ethyl-, Styrene, p-ethyl-, ZKX7MV36HU, ETHYLSTYRENE, P-, UNII-ZKX7MV36HU, P-ETHYLETHENYLBENZENE, DTXSID70188081, EINECS 222-381-4, 1-?Ethyl-?4-?vinylbenzene (>80%), 4-Ethenylstyrene, 1-Ethenyl-4-ethylbenzene, 4-Ethylstyrene, p-Ethylethenylbenzene, p-Ethylstyrene, p-Ethylvinylbenzene, 1-Ethyl-4-vinylbenzene #, 4-Ethyl-1-ethenyl benzene, DTXCID00110572, CHEBI:229424, AKOS006274646, NS00049559, EN300-98031, F87899, 222-381-4, 55757-90-9 |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | CCcccccc6))C=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 | 96.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-4-ethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHFHDVDXYKOSKI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-ethyl styrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 4-Ethylstyrene |
| 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 | -3.6113772 |
| Inchi | InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3 |
| Smiles | CCC1=CC=C(C=C1)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907