3-[2',6-Dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid
PubChem CID: 11220169
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| Compound Synonyms | 3-[2',6-dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUGCCWKDSPUMMB-RMKNXTFCSA-N |
| Fcsp3 | 0.0555555555555555 |
| Logs | -2.558 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.106 |
| Compound Name | 3-[2',6-Dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1763831636363635 |
| Inchi | InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)/b9-6+ |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients