Benzoic acid, 4-hydroxy-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester, (E)-
PubChem CID: 14352617
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| Compound Synonyms | 67638-40-8, Benzoic acid, 4-hydroxy-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester, (E)-, coniferyl p-hydroxybenzoate, DTXSID901138229 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWLNYYJLBFJFPS-NSCUHMNNSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.676 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.724 |
| Compound Name | Benzoic acid, 4-hydroxy-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester, (E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.021658363636363 |
| Inchi | InChI=1S/C17H16O5/c1-21-16-11-12(4-9-15(16)19)3-2-10-22-17(20)13-5-7-14(18)8-6-13/h2-9,11,18-19H,10H2,1H3/b3-2+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients