CID 316636
PubChem CID: 316636
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| Compound Synonyms | 2351-88-4, DTXSID301316102, CYLQPOIZDBIXFP-UHFFFAOYSA-N, Q27159831 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl hept-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C9H16O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYLQPOIZDBIXFP-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 6.0 |
| Compound Name | CID 316636 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.189195 |
| Inchi | InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCC=CC(=O)OCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients