4-Hydroxy cinnamyl alcohol diacetate
PubChem CID: 11149005
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| Compound Synonyms | 4-hydroxy cinnamyl alcohol diacetate, 113944-48-2, trans-p-Coumaryl diacetate, Coumaryl alcohol acetate, bmse010149, (E)-3-(4-Acetoxyphenyl)allyl acetate, CHEMBL444328, CHEBI:86565, [(E)-3-(4-acetyloxyphenyl)prop-2-enyl] Acetate, [(E)-3-(4-acetoxyphenyl)allyl] acetate, Phenol, 4-[(1E)-3-(acetyloxy)-1-propen-1-yl]-, 1-acetate, (2E)-3-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate, 4-acetoxy cinnamyl acetate, E-p-coumaryl alcohol diacetate, SCHEMBL13568130, JAFORXKRQBIDEE-ONEGZZNKSA-N, AC9444, Q27159250, Phenol, 4-[(1E)-3-(acetyloxy)-1-propenyl]-, acetate, Phenol, 4-[3-(acetyloxy)-1-propenyl]-, acetate, (E)- |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(4-acetyloxyphenyl)prop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAFORXKRQBIDEE-ONEGZZNKSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.702 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.464 |
| Compound Name | 4-Hydroxy cinnamyl alcohol diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.423832670588235 |
| Inchi | InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+ |
| Smiles | CC(=O)OC/C=C/C1=CC=C(C=C1)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all