2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-
PubChem CID: 5354677
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| Compound Synonyms | 4-Acetoxy-3-methoxycinnamic acid, 2596-47-6, Acetylferulic acid, 3-(4-acetoxy-3-methoxyphenyl)acrylic acid, 3-Methoxy-4-acetoxycinnamic acid, 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-, Cinnamic acid, 4-acetoxy-3-methoxy-, 34749-55-8, O-acetylferulic acid, Cinnamic acid, 4-hydroxy-3-methoxy-, acetate, MFCD00014378, NSC 16957, (E)-3-(4-acetoxy-3-methoxyphenyl)acrylic acid, (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid, 2-Propenoic acid, 3-(4-(acetyloxy)-3-methoxyphenyl)-, AI3-23455, CHEBI:86582, trans-4-Acetoxy-3-methoxycinnamic acid, (2E)-3-[4-(acetyloxy)-3-methoxyphenyl]prop-2-enoic acid, trans-3-[4-acetyloxy-3-methoxyphenyl]-2-propenoic acid, DTXSID6062545, SBB016646, bmse010048, trans-4-o-acetylferulic acid, CHEMBL33539, SCHEMBL111271, DTXCID3037418, (2E)-3-[4-(ACETYLOXY)-3-METHOXYPHENYL]ACRYLIC ACID, DTXSID301205242, NSC16957, NSC-16957, AKOS000304792, FA69964, AS-10137, CS-0128888, (E)3-(4-acetoxy-3-methoxyphenyl)acrylic acid, doi:10.14272/IHKNVZISLLDMOR-GQCTYLIASA-N.1, (e)-3-(4-acetoxy-3-methoxyphenyl)prop-2-enoic acid, Q27159264, (E)-3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoic acid, (2E)-3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid, trans-3-[4-acetyloxy-3-methoxy-phenyl]-2-propenoic acid, (2E)-3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid #, 636-753-2 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHKNVZISLLDMOR-GQCTYLIASA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.218 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.044 |
| Compound Name | 2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 236.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5713590705882354 |
| Inchi | InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+ |
| Smiles | CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all