[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID: 12701271
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICJOOVLSDYCSCJ-MXMFLMJRSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.869 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.651 |
| Compound Name | [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1335918000000005 |
| Inchi | InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1 |
| Smiles | C/C(=C\COC(=O)C)/CC[C@@H]1C(O1)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients