2-Ethyl-p-xylene
PubChem CID: 15653
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| Compound Synonyms | 2-Ethyl-p-xylene, 1758-88-9, 2-ETHYL-1,4-DIMETHYLBENZENE, Benzene, 2-ethyl-1,4-dimethyl-, 1,4-Dimethyl-2-ethylbenzene, 2,5-Dimethylethylbenzene, p-Xylene, 2-ethyl-, EINECS 217-158-3, NSC 74186, 1,4-Dimethyl-2-ethyl benzene, DTXSID0061951, 1-Ethyl-2,5-dimethylbenzene, NSC74186, 1,4-dimethyl-2-ethyl-benzene, DTXCID5035587, MFCD00059233, NSC-74186, AKOS016846194, DS-2976, CS-0206595, E0279, NS00025774, T71937, A881547, Q63391958, 217-158-3 |
|---|---|
| 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 | CCcccC)ccc6C |
| 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 | 96.2 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-1,4-dimethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Xylenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXIUBBVSOWPLDA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.102 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.811 |
| Synonyms | 2-ethyl-p-xylene |
| Esol Class | Soluble |
| Compound Name | 2-Ethyl-p-xylene |
| 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 | -3.8410763999999995 |
| Inchi | InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3 |
| Smiles | CCC1=C(C=CC(=C1)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | p-Xylenes |
- 1. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090605 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all