(2E)-1,4-dimethoxybut-2-en-1-yl acetate
PubChem CID: 91828201
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| Compound Synonyms | (2E)-1,4-dimethoxybut-2-en-1-yl acetate, CHEBI:87267, trans-1-acetoxy-1,4-dimethoxy-2-butene, Q27159474 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-1,4-dimethoxybut-2-enyl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C8H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GAKZYUOVCHCSBU-SNAWJCMRSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (2E)-1,4-dimethoxybut-2-en-1-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.6878151999999998 |
| Inchi | InChI=1S/C8H14O4/c1-7(9)12-8(11-3)5-4-6-10-2/h4-5,8H,6H2,1-3H3/b5-4+ |
| Smiles | CC(=O)OC(/C=C/COC)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients