trans-Coumaryl acetate
PubChem CID: 14320459
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| Compound Synonyms | trans-coumaryl acetate, coumaryl acetate, trans-p-hydroxycinnamyl acetate, CHEBI:73346, [(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate, (2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl acetate, 619334-27-9, p-coumaryl acetate, Phenol, 4-[3-(acetyloxy)-1-propen-1-yl]-, CHEMBL111715, SCHEMBL7368082, DTXSID201268499, (E)-3-(4-Hydroxyphenyl)allyl acetate, [(E)-3-(4-hydroxyphenyl)allyl] acetate, C20465, 4-[(1E)-3-(Acetyloxy)-1-propen-1-yl]phenol, Q27140449 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUEPXFWSBUIUAZ-NSCUHMNNSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -1.702 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.769 |
| Compound Name | trans-Coumaryl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2818696571428565 |
| Inchi | InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+ |
| Smiles | CC(=O)OC/C=C/C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
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FOUND_INto/from Alpina Galanga (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alpinia Allhugas (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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FOUND_INto/from Alpinia Chinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alpinia Flabellata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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