4-Acetoxy-3-methoxycinnamaldehyde, predominantly trans
PubChem CID: 5893006
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| Compound Synonyms | 4-acetoxy-3-methoxycinnamaldehyde, 83071-67-4, 4-Acetoxy-3-methoxycinnamaldehyde, predominantly trans, 65401-83-4, [2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate, 4-(2-Formylvinyl)-2-methoxyphenyl acetate, EINECS 265-733-2, bmse010073, 4-acetoxy-3-methoxy-trans-cinnamaldehyde, (e)-2-methoxy-4-(3-oxoprop-1-enyl)phenyl acetate, AC1NYVJK, AC1Q46BZ, ST055640, 2-methoxy-4-[(1E)-3-oxoprop-1-en-1-yl]phenyl acetate, SCHEMBL3241263, CHEBI:86579, AKOS024282339, AS-88139, NS00056142, 2-Propenal, 3-[4-(acetyloxy)-3-methoxyphenyl]-, Q27159260, (E)-2-methoxy-4-(3-oxoprop-1-en-1-yl)phenyl acetate, 4-Acetoxy-3-methoxycinnamaldehyde, predominantly trans, 95%, 625-929-4 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEKAJHBFBMWJKI-ONEGZZNKSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.945 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.165 |
| Compound Name | 4-Acetoxy-3-methoxycinnamaldehyde, predominantly trans |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4506888 |
| Inchi | InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+ |
| Smiles | CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC |
| 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