2-Ethenyl-2,6-dimethylhept-5-enoate
PubChem CID: 17998685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 219.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-2,6-dimethylhept-5-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C11H17O2- |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVCHJFSLGUNEQZ-UHFFFAOYSA-M |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.838 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.613 |
| Compound Name | 2-Ethenyl-2,6-dimethylhept-5-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 181.123 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 181.123 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 181.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5506809999999995 |
| Inchi | InChI=1S/C11H18O2/c1-5-11(4,10(12)13)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3,(H,12,13)/p-1 |
| Smiles | CC(=CCCC(C)(C=C)C(=O)[O-])C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients