Methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID: 94307
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| Compound Synonyms | methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate, 3,4-dimethoxycinnamic acid methyl ester, MFCD00458425, 3-(3,4-dimethoxyphenyl)-acrylic acid methyl ester, JXRYDOZRPYFBKO-UHFFFAOYSA-N, DTXSID701307082, AKOS017001243, FD67383, SY247652, 3-(3,4-Dimethoxy-phenyl)-acrylic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXRYDOZRPYFBKO-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.764 |
| Compound Name | Methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8474879999999994 |
| Inchi | InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C=CC(=O)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients