1,3-Diethylbenzene
PubChem CID: 8864
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| Compound Synonyms | 1,3-DIETHYLBENZENE, 141-93-5, m-Diethylbenzene, Benzene, 1,3-diethyl-, Benzene, m-diethyl-, Diethylbenzene, m-, HSDB 4082, UNII-ZM2X7I1G8Y, EINECS 205-511-4, meta-Diethylbenzene, ZM2X7I1G8Y, NSC 62102, BRN 1903394, 1,3-diethyl-benzene, DTXSID1022003, NSC-62102, 1,3-Diethylbenzene--d4, DTXCID402003, 1,3-DIETHYLBENZENE [HSDB], 4-05-00-01066 (Beilstein Handbook Reference), mDiethylbenzene, Benzene, mdiethyl, Benzene,3-diethyl-, MFCD00009260, Benzene, 1,3diethyl, WLN: 2R C2, NSC62102, EINECS 271-527-3, Tox21_303896, AKOS015964280, NCGC00356969-01, 1,3-Diethylbenzene, >=98.0% (GC), AC-18367, CAS-141-93-5, LS-13803, DB-042592, D0478, NS00007714, 1,3-Diethylbenzene 100 microg/mL in Methanol, A10815, A807834, Q24816743 |
|---|---|
| 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 | CCcccccc6)CC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-diethylbenzene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFZZYIJIWUTJFO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.098 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.997 |
| Synonyms | 1,3-diethylbenzene |
| Esol Class | Soluble |
| Compound Name | 1,3-Diethylbenzene |
| 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 | -3.8632763999999997 |
| Inchi | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 |
| Smiles | CCC1=CC(=CC=C1)CC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 2. Outgoing r'ship
FOUND_INto/from Liquidambar Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all