2,7-Dimethyloxepine
PubChem CID: 578868
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| Compound Synonyms | 2,7-Dimethyloxepine, 2,7-DIMETHYLOXEPIN, 1487-99-6, Oxepin, 2,7-dimethyl-, 2,7-Dimethyloxepine #, Oxepine, 2,7-dimethyl-, DTXSID70342126, SFVUIUUSVAMYPP-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCC1 |
| Deep Smiles | CC=CC=CC=CO7)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Oxacyclic compounds |
| Scaffold Graph Node Level | C1CCCOCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dimethyloxepine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | C1=CC=COC=C1 |
| Inchi Key | SFVUIUUSVAMYPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,7-dimethyl oxepine |
| Esol Class | Soluble |
| Functional Groups | CC1=CC=CC=C(C)O1 |
| Compound Name | 2,7-Dimethyloxepine |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H10O/c1-7-5-3-4-6-8(2)9-7/h3-6H,1-2H3 |
| Smiles | CC1=CC=CC=C(O1)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781