4-Ethyl-5-methylnonane
PubChem CID: 519249
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| Compound Synonyms | 4-Ethyl-5-methylnonane, Nonane, 4-ethyl-5-methyl-, 1632-71-9, 4-ethyl-5-methyl-nonane, 5-methyl-6-ethylnonane, 4-Ethyl-5-methylnonane #, DTXSID90333935 |
|---|---|
| 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 | CCCCCCCCC)))CC)))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 | 4-ethyl-5-methylnonane |
| 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 | HKUUNAOHRKAJIY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.977 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.359 |
| Synonyms | nonane,4-ethyl-5-methyl- |
| Esol Class | Moderately soluble |
| Compound Name | 4-Ethyl-5-methylnonane |
| 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/c1-5-8-10-11(4)12(7-3)9-6-2/h11-12H,5-10H2,1-4H3 |
| Smiles | CCCCC(C)C(CC)CCC |
| 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 Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890081