Hexamethylbenzene
PubChem CID: 6908
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| Compound Synonyms | HEXAMETHYLBENZENE, 87-85-4, Benzene, hexamethyl-, Mellitene, 1,2,3,4,5,6-Hexamethylbenzene, Hexamethylbenzol, Hexamethyl benzene, NSC 3838, EINECS 201-777-0, MFCD00008523, CHEBI:39001, AI3-03275, J8SD5741V8, BENZENE,HEXAMETHYL, NSC-3838, 1,2,3,4,5,6-Hexamethyl-benzene, Benzene, 1,2,3,4,5,6-hexamethyl-, UNII-J8SD5741V8, DTXSID3058957, benzene, hexamethyl, Hexamethylbenzene, 99%, CHEMBL16347, DTXCID0048555, NSC3838, Benzene, 1,2,3,4,5,6hexamethyl, 1,2,3,4,5,6-Hexamethylbenzene #, AKOS015842251, WLN: 1R B1 C1 D1 E1 F1, AS-81609, DA-18210, SY012954, CS-0095851, H0087, H0410, NS00039226, D87567, EN300-139722, Hexamethylbenzene, purified by sublimation, >=99%, Q413592, Hexamethylbenzene Zone Refined (number of passes:20), Z276588070, 201-777-0 |
|---|---|
| Ghose Rule | True |
| 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 | CccC)cC)ccc6C))C))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,4,5,6-hexamethylbenzene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUWFEBAXEOLKSG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 0.0 |
| Synonyms | benzene,hexamethyl |
| Esol Class | Moderately soluble |
| Compound Name | Hexamethylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| 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 | -4.4354112 |
| Inchi | InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 |
| Smiles | CC1=C(C(=C(C(=C1C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280419 - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all