1,4-Diethyl-2-methylbenzene
PubChem CID: 139518
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| Compound Synonyms | 1,4-Diethyl-2-methylbenzene, 2,5-Diethyltoluene, 13632-94-5, Toluene, 2,5-diethyl-, Benzene, 1,4-diethyl-2-methyl-, 1,4-DIETHYL-2-METHYL-BENZENE, UNII-709IZI9E68, 709IZI9E68, 1-Methyl-2,5-diethylbenzene, DTXSID40159763, 1-methyl-2,5-diethylbenzol, DTXCID8082254, AKOS006272665, NS00096114, Q27265851 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-diethyl-2-methylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C11H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEHGGUIGEDITMM-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.803 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.34 |
| Compound Name | 1,4-Diethyl-2-methylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.092580163636364 |
| Inchi | InChI=1S/C11H16/c1-4-10-6-7-11(5-2)9(3)8-10/h6-8H,4-5H2,1-3H3 |
| Smiles | CCC1=CC(=C(C=C1)CC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients