Se-butyl pentaneselenoate
PubChem CID: 10798996
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| Compound Synonyms | Se-butyl pentaneselenoate, Se-butyl butanecarboselenoate, CHEBI:87297, Q27159502 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 102.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | Se-butyl pentaneselenoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C9H18OSe |
| Prediction Swissadme | 0.0 |
| Inchi Key | QICNIASPGMAXAY-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Se-butyl pentaneselenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.052 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 222.052 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 221.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C9H18OSe/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3 |
| Smiles | CCCCC(=O)[Se]CCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients