1-Methyl-2-propylcyclohexane
PubChem CID: 107252
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| Compound Synonyms | 1-Methyl-2-propylcyclohexane, 4291-79-6, Cyclohexane, 1-methyl-2-propyl-, 1-Methyl-2-propyl-cyclohexane, trans-1-Methyl-2-propylcyclohexane, Cyclohexane, 1methyl2propyl, DTXSID70871067, BVYJEKBXVYKYRA-UHFFFAOYSA-N, LMFA11000652, AKOS006272621, NS00095830, EN300-7635731, 870-407-3 |
|---|---|
| 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 | CCCCCCCCC6C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Saturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| 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 | 1-methyl-2-propylcyclohexane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVYJEKBXVYKYRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.044 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.47 |
| Synonyms | cyclohexane-1-methyl-2-propyl, cyclohexane-1-methyl-2propyl |
| Esol Class | Soluble |
| Compound Name | 1-Methyl-2-propylcyclohexane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 140.27 |
| 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 | -3.6268739999999995 |
| Inchi | InChI=1S/C10H20/c1-3-6-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3 |
| Smiles | CCCC1CCCCC1C |
| Nring | 1.0 |
| 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 Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644099