Methyl cis-ferulate
PubChem CID: 10176654
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| Compound Synonyms | METHYL CIS-FERULATE, Methyl (Z)-ferulate, cis-Ferulic acid methyl ester, Methyl ferulate, (Z)-, 34298-89-0, UNII-B476T91J1F, B476T91J1F, Cinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, (Z)-, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2Z)-, (Z)-methyl ferulate, CHEMBL2287145, AUJXJFHANFIVKH-XQRVVYSFSA-N, DTXSID401315721, Q27274341 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 237.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUJXJFHANFIVKH-XQRVVYSFSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -3.885 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.893 |
| Compound Name | Methyl cis-ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3221205999999994 |
| Inchi | InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4- |
| Smiles | COC1=C(C=CC(=C1)/C=C\C(=O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all