4,5-Diethyloctane
PubChem CID: 519254
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| Compound Synonyms | 4,5-Diethyloctane, Octane, 4,5-diethyl-, 1636-41-5, 4,5-diethyl-octane, 4,5-Diethyloctane #, DTXSID30333939 |
|---|---|
| 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 | CCCCCCCC)))CC)))CC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 74.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-diethyloctane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Inchi Key | XRVCHXCONYJHLU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (m)octane,4,5-diethyl- |
| Esol Class | Moderately soluble |
| Compound Name | 4,5-Diethyloctane |
| 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 |
| Inchi | InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3 |
| Smiles | CCCC(CC)C(CC)CCC |
| 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 Anemone Rivularis (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.320