3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-2-phenylpropanoic acid
PubChem CID: 42608471
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| Compound Synonyms | 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-2-phenylpropanoic acid, AKOS015888355 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-hydroxy-2-phenylpropanoyl)oxy-2-phenylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOKFTILTBKIDSG-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.097 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.883 |
| Compound Name | 3-(3-Hydroxy-1-oxo-2-phenylpropoxy)-2-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.064476356521739 |
| Inchi | InChI=1S/C18H18O5/c19-11-15(13-7-3-1-4-8-13)18(22)23-12-16(17(20)21)14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2,(H,20,21) |
| Smiles | C1=CC=C(C=C1)C(CO)C(=O)OCC(C2=CC=CC=C2)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients