2-(2-Methylbutyl)oxirane
PubChem CID: 534610
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| Compound Synonyms | 2-(2-Methylbutyl)oxirane, 53229-42-8, Oxirane, (2-methylbutyl)-, (2-methylbutyl)oxirane, 4-methyl epoxy hexane, SCHEMBL52033, 2-(2-Methylbutyl)oxirane #, DTXSID70336565, DCURUSMYSILIGA-UHFFFAOYSA-N, AKOS026730881, DB-299587, EN300-1240844 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Deep Smiles | CCCC))CCCO3 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-methylbutyl)oxirane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | DCURUSMYSILIGA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(2-methylbutyl)oxirane |
| Esol Class | Very soluble |
| Functional Groups | CC1CO1 |
| Compound Name | 2-(2-Methylbutyl)oxirane |
| Exact Mass | 114.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 114.19 |
| Gi Absorption | True |
| 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/C7H14O/c1-3-6(2)4-7-5-8-7/h6-7H,3-5H2,1-2H3 |
| Smiles | CCC(C)CC1CO1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167