Isodurene
PubChem CID: 10695
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| Compound Synonyms | 1,2,3,5-TETRAMETHYLBENZENE, 527-53-7, Isodurene, Benzene, 1,2,3,5-tetramethyl-, 1,3,4,5-Tetramethylbenzene, NSC 8091, EINECS 208-417-1, 0JBI5Y5A5Z, CCRIS 8661, DTXSID6026119, Tetramethylbenzene, 1,2,3,5-, ISODURENE [MI], NSC-8091, 1,2,3,5-tetramethyl-benzene, DTXCID706119, UNII-0JBI5Y5A5Z, MFCD00008524, 1,3,5-Tetramethylbenzene, 1,3,4,5Tetramethylbenzene, Benzene,2,3,5-tetramethyl-, Benzene, 1,2,3,5tetramethyl, CHEMBL1797133, NSC8091, Tox21_302230, 1,2,3,5-TETRAMETHLYBENZENE, AKOS009031098, BENZENE 1,2,3,5-TETRAMETHYL, NCGC00255396-01, 1,2,3,5-Tetramethylbenzene, AldrichCPR, BS-51250, CAS-527-53-7, CS-0453350, NS00009847, T0565, F21292, Q24819115, 208-417-1, Benzene, 1,2,3,5-tetramethyl-, 1,2,3,5-Tetramethylbenzene, 1,3,4,5-Tetramethylbenzene, Isodurene, NSC 8091 |
|---|---|
| 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)ccc6)C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.6 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,5-tetramethylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFIMMTCNYPIMRN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -4.142 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.695 |
| Synonyms | Isodurene, 1235-Tetramethylbenzene, 1,2,3,5-tetramethylbenzene |
| Esol Class | Soluble |
| Compound Name | Isodurene |
| 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 | -3.6991763999999994 |
| Inchi | InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1)C)C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all