2,5,9-Trimethyldecane
PubChem CID: 522020
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| Compound Synonyms | 2,5,9-Trimethyldecane, Decane, 2,5,9-trimethyl-, 62108-22-9, 2,5,9-trimethyl-decane, 2,5,9-Trimethyldecane #, DTXSID30334825, YKAQOUURBLPHIN-UHFFFAOYSA-N, DB-355256, NS00096344 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCC)C))))CCCCC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,9-trimethyldecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKAQOUURBLPHIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -6.411 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.855 |
| Synonyms | 2,5,9-trimethyldecane |
| Esol Class | Moderately soluble |
| Compound Name | 2,5,9-Trimethyldecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 184.36 |
| 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 | -4.5467754 |
| Inchi | InChI=1S/C13H28/c1-11(2)7-6-8-13(5)10-9-12(3)4/h11-13H,6-10H2,1-5H3 |
| Smiles | CC(C)CCCC(C)CCC(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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211 - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all