Tetraacetyl-d-xylonic nitrile
PubChem CID: 541568
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| Compound Synonyms | Tetraacetyl-d-xylonic nitrile, UJBBVYYPLDKALG-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,3,4-triacetyloxy-5-cyano-5-oxopentyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C14H17NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJBBVYYPLDKALG-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.254 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.329 |
| Compound Name | Tetraacetyl-d-xylonic nitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 343.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9369856000000005 |
| Inchi | InChI=1S/C14H17NO9/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h12-14H,6H2,1-4H3 |
| Smiles | CC(=O)OCC(C(C(C(=O)C#N)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients