Cyclopentene, 1-ethyl-2-methyl-
PubChem CID: 88243
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| Compound Synonyms | 1-Ethyl-2-methylcyclopentene, 19780-56-4, Methyl ethyl cyclopentene, Cyclopentene, 1-ethyl-2-methyl-, 2-Methyl-1-ethylcyclopentene, EINECS 243-303-5, DTXSID6066529, 1-Ethyl-2-methyl-1-cyclopentene, 1-ethyl-2-methylcyclopent-1-ene, DTXCID3036157, 1-Ethyl-2-methyl-1-cyclopentene #, AKOS006273755, NS00026429, 243-303-5 |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CCC=CC)CCC5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethyl-2-methylcyclopentene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMYZGQDXYZNAQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -2.91 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.804 |
| Synonyms | methyl ethyl cyclopentene |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=C(C)C |
| Compound Name | Cyclopentene, 1-ethyl-2-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 110.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.83064 |
| Inchi | InChI=1S/C8H14/c1-3-8-6-4-5-7(8)2/h3-6H2,1-2H3 |
| Smiles | CCC1=C(CCC1)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678