2-Ethyl-m-xylene
PubChem CID: 17877
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| Compound Synonyms | 2-Ethyl-m-xylene, 2-Ethyl-1,3-dimethylbenzene, 1,3-DIMETHYL-2-ETHYLBENZENE, 2870-04-4, Benzene, 2-ethyl-1,3-dimethyl-, m-Xylene, 2-ethyl-, RHX7H4W9WY, Benzene, ethyl-1,3-dimethyl-, 1,3-Dimethyl-2-ethyl benzene, DTXSID1062675, EINECS 220-696-1, 25567-53-7, UNII-RHX7H4W9WY, 1,3-dimethyl-2-ethyl-benzene, DTXCID6037855, AKOS006274878, NS00028525, 220-696-1 |
|---|---|
| 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 | CCccC)cccc6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Xylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-1,3-dimethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHIKRULMSSADAF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.729 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.272 |
| Synonyms | 1,3-dimethyl-2-ethylbenzene, 2-ethyl-1,3-dimethylbenzene |
| Esol Class | Soluble |
| Compound Name | 2-Ethyl-m-xylene |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7465764 |
| Inchi | InChI=1S/C10H14/c1-4-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3 |
| Smiles | CCC1=C(C=CC=C1C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697907 - 4. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698865