2,6,11-Trimethyldodecane
PubChem CID: 35768
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| Compound Synonyms | 2,6,11-TRIMETHYLDODECANE, 31295-56-4, Dodecane, 2,6,11-trimethyl-, 2,6,11-trimethyl dodecane, DTXSID60865591, CHEBI:132283, 2,6,11-TETRAMETHYLDODECANE, LMFA11000682, NS00096197 |
|---|---|
| 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 | CCCCCCC)C)))))CCCCCC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 124.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,11-trimethyldodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FONXOARHSFUBAN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.879 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.03 |
| Synonyms | 2,6,11-trimethyl-dodecane, 2,6,11-trimethyldodecane |
| Esol Class | Moderately soluble |
| Compound Name | 2,6,11-Trimethyldodecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 212.41 |
| 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 | -5.269110199999999 |
| Inchi | InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3 |
| Smiles | CC(C)CCCCC(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 Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 5. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:ISBN:9788172363093