methyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate
PubChem CID: 52982819
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL36185, AKOS016007834 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYZHNYACTQVZBM-ARJAWSKDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl 2-[2-[(Z)-but-2-enyl]-4-oxocyclopentyl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6704925999999998 |
| Inchi | InChI=1S/C12H18O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h3-4,9-10H,5-8H2,1-2H3/b4-3- |
| Smiles | C/C=C\CC1CC(=O)CC1CC(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients