3-Ethyl-2,7-dimethyloctane
PubChem CID: 537329
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| Compound Synonyms | 3-Ethyl-2,7-dimethyloctane, 62183-55-5, Octane, 3-ethyl-2,7-dimethyl-, 3-ethyl-2,7-dimethyl octane, 3-Ethyl-2,7-dimethyloctane #, DTXSID90336926, CHEBI:139062, XEMFRSYZKNPRTA-UHFFFAOYSA-N, DB-366462, NS00010718 |
|---|---|
| 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 | CCCCC)C))CCCCC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-2,7-dimethyloctane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H26 |
| Inchi Key | XEMFRSYZKNPRTA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-ethyl-2,7-dimethyl octane |
| Esol Class | Moderately soluble |
| Compound Name | 3-Ethyl-2,7-dimethyloctane |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H26/c1-6-12(11(4)5)9-7-8-10(2)3/h10-12H,6-9H2,1-5H3 |
| Smiles | CCC(CCCC(C)C)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 Robinia Pseudoacacia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1720