3,7-Dimethyldecane
PubChem CID: 28468
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| Compound Synonyms | 3,7-DIMETHYLDECANE, Decane, 3,7-dimethyl-, 17312-54-8, DTXSID80864768, 3,7-dimethyl-Decane, 3,7-Dimethyldecane #, DTXCID30813246, CHEBI:183292, LMFA11000382, NS00096288 |
|---|---|
| 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 | CCCCCCCCCC))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethyldecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDAVEASVPZDNQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.459 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.829 |
| Synonyms | 3,7-dimethyldecane |
| Esol Class | Moderately soluble |
| Compound Name | 3,7-Dimethyldecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 170.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.302308 |
| Inchi | InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3 |
| Smiles | CCCC(C)CCCC(C)CC |
| Nring | 11.0 |
| 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 Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167