Caffeic acid dimethyl ether
PubChem CID: 16848
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| Compound Synonyms | 3-(3,4-dimethoxy-phenyl)-acrylic acid, Caffeic acid dimethyl ether, 3-(3,4-dimethoxyphenyl)prop-2-enoic acid, DTXSID10871869, 3,4-Dimethoxycinnamic acid, 3,4-Dimethoxyphenyl-2-propenoic acid, (E/Z)-Caffeic acid dimethyl ether, Spectrum_000356, SpecPlus_000705, Spectrum2_000412, Spectrum3_000256, Spectrum4_001551, 3,4-Dimethoxy cinnamic acid, KBioGR_002042, KBioSS_000836, DivK1c_006801, SPBio_000364, KBio1_001745, KBio2_000836, KBio2_003404, KBio2_005972, KBio3_001172, CHEBI:193396, HJBWJAPEBGSQPR-UHFFFAOYSA-N, AKOS017268657, 3-(3,4-Dimethoxy-phenyl)acrylic acid, 3-(3,4-dimethoxyphenyl)-acrylic acid, SY007353, SY031100, 3-(3,4-dimethoxyphenyl)-2-propenic acid, DB-021921, NS00085552, 3-(3,4-Dimethoxyphenyl)-2-propenoic acid, (2e)-3-(3,4-dimethoxyphenyl)acrylic acid |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJBWJAPEBGSQPR-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.423 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.389 |
| Compound Name | Caffeic acid dimethyl ether |
| 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 | -2.6371206 |
| Inchi | InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) |
| Smiles | COC1=C(C=C(C=C1)C=CC(=O)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients