2,6-Dimethyloctane
PubChem CID: 16319
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,6-DIMETHYLOCTANE, 2051-30-1, Octane, 2,6-dimethyl-, Myrcane, DTXSID7058628, NSC91459, MFCD00042892, NSC 91459, Octane,6-dimethyl-, Octane, 2,6dimethyl, DTXCID5032315, NSC-91459, R-(-)-2,6-DIMETHYLOCTANE, AKOS015841663, D1212, NS00096233, T70540, Q2876225, 623-659-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCC)C)))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 64.4 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyloctane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZALHPSXXQIPKTQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.172 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.137 |
| Synonyms | 2,6-dimethyloctane |
| Esol Class | Soluble |
| Compound Name | 2,6-Dimethyloctane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 142.28 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5736731999999996 |
| Inchi | InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 |
| Smiles | CCC(C)CCCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:ISBN:9788185042138