Benzene, 1-ethyl-2,4-dimethyl-
PubChem CID: 13403
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| Compound Synonyms | 4-Ethyl-m-xylene, 1-Ethyl-2,4-dimethylbenzene, 874-41-9, 1,3-DIMETHYL-4-ETHYLBENZENE, m-Xylene, 4-ethyl-, Benzene, 1-ethyl-2,4-dimethyl-, 1,3-DIMETHYL-4-ETHYL BENZENE, EINECS 212-860-6, NSC 74184, DTXSID0061246, NSC74184, MFCD00039905, 4-Ethyl-1,3-xylene, 2,4-Dimethylethylbenzene, 2,4-Dimethyl-1-ethylbenzene, 4-Ethyl-1,3-dimethylbenzene, m-Xylene, 4-ethyl-(8CI), 1-ethyl-2,4-dimethyl-Benzene, DTXCID7048586, CHEBI:229373, NSC-74184, AKOS006229179, LS-13804, DB-057002, CS-0213341, E0241, NS00039193, T73021, Q63409627, 212-860-6 |
|---|---|
| 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 | CCcccccc6C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | 1,3-dimethyl-4-ethylbenzene is a member of the class of compounds known as M-xylenes. M-xylenes are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. 1,3-dimethyl-4-ethylbenzene can be found in corn, which makes 1,3-dimethyl-4-ethylbenzene a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-2,4-dimethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEMBJMDZWKVOTB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.109 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 3.82 |
| Synonyms | 1,3-Dimethyl-4-ethylbenzene, 4-ethyl-1,3-dimethylbenzene, 1,3-dimethyl-4-ethyl-benzene |
| Esol Class | Soluble |
| Compound Name | Benzene, 1-ethyl-2,4-dimethyl- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| 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 | -3.8662764 |
| Inchi | InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 |
| Smiles | CCC1=C(C=C(C=C1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | m-Xylenes |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all