1,2-Epoxy-5,9-cyclododecadiene
PubChem CID: 5357430
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| Compound Synonyms | 1,2-Epoxy-5,9-cyclododecadiene, NSC 77113, 13-Oxabicyclo(10.1.0)trideca-4,8-diene, 13-Oxabicyclo[10.1.0]trideca-4,8-diene, 943-93-1, CCRIS 3756, EINECS 213-407-5, 1,2-epoxycyclododeca-5,9-diene, NSC77113, SCHEMBL810988, (4E,8E)-13-oxabicyclo[10.1.0]trideca-4,8-diene, NSC-77113, AKOS024332810, 1,2-EPOXY-5,6-TRANS-9,10-CIS-CYCLODODECADIENE, 213-407-5 |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,8E)-13-oxabicyclo[10.1.0]trideca-4,8-diene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C12H18O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWUVDWLTQIPNLN-GGWOSOGESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.357 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.203 |
| Compound Name | 1,2-Epoxy-5,9-cyclododecadiene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9802049999999998 |
| Inchi | InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3+,6-4+ |
| Smiles | C1/C=C/CCC2OC2CC/C=C/C1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients