3-Ethyl-2-methylhexane
PubChem CID: 86067
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| Compound Synonyms | 3-Ethyl-2-methylhexane, 16789-46-1, Hexane, 3-ethyl-2-methyl-, 3-Ethyl-2-methylhexane., 2-Ethyl-3-methylhexane, 3-ethyl-2-methyl-hexane, 2-methyl-3-ethylhexane, DTXSID50864715, NS00123611, Q5651945 |
|---|---|
| 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 | CCCCCC)C))CC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-2-methylhexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Inchi Key | MVLOWDRGPHBNNF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (m) hexane,3-ethyl-2-methyl |
| Esol Class | Soluble |
| Compound Name | 3-Ethyl-2-methylhexane |
| Exact Mass | 128.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 128.25 |
| 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 |
| Inchi | InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3 |
| Smiles | CCCC(CC)C(C)C |
| 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