2,2-Dimethyl-3-propyloxirane
PubChem CID: 28639
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| Compound Synonyms | 2,2-DIMETHYL-3-PROPYLOXIRANE, 17612-35-0, Hexane, 2,3-epoxy-2-methyl-, Oxirane, 2,2-dimethyl-3-propyl-, SCHEMBL1262344, DTXSID60938759, 2,2-Dimethyl-3-propyloxirane #, ZWMFGIJPJXEKCV-UHFFFAOYSA-N |
|---|---|
| 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 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CCCCOC3C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-propyloxirane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | ZWMFGIJPJXEKCV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,2,-dimethyl-3-propyloxirane |
| Esol Class | Very soluble |
| Functional Groups | CC1OC1(C)C |
| Compound Name | 2,2-Dimethyl-3-propyloxirane |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14O/c1-4-5-6-7(2,3)8-6/h6H,4-5H2,1-3H3 |
| Smiles | CCCC1C(O1)(C)C |
| 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 Hibiscus Sabdariffa (Plant) Rel Props:Reference:ISBN:9788172362300