1-Ethyl-2-methylcyclohexane
PubChem CID: 35413
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| Compound Synonyms | 1-Ethyl-2-methylcyclohexane, 3728-54-9, Cyclohexane, 1-ethyl-2-methyl-, 1-methyl-2-ethylcyclohexane, DTXSID00863258, Cyclohexane, 1-ethyl-2-methyl-, cis-, 4923-78-8, Cyclohexane, 1-ethyl-2-methyl-, trans-, MFCD00067158, DTXCID50811906, LMFA11000651, CS-0451806, E0422, T72380, 679-947-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCC6C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 76.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-2-methylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | XARGIVYWQPXRTC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyclohexane-1-ethyl-2methyl |
| Esol Class | Soluble |
| Compound Name | 1-Ethyl-2-methylcyclohexane |
| Exact Mass | 126.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 126.24 |
| 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/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3 |
| Smiles | CCC1CCCCC1C |
| 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 Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644099