methyl (2E,5R,6E)-5-hydroxy-7-phenylhepta-2,6-dienoate
PubChem CID: 101453962
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2E,5R,6E)-5-hydroxy-7-phenylhepta-2,6-dienoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUILPHNRZJUSCY-LYITZRKNSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.742 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.655 |
| Compound Name | methyl (2E,5R,6E)-5-hydroxy-7-phenylhepta-2,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6069062705882353 |
| Inchi | InChI=1S/C14H16O3/c1-17-14(16)9-5-8-13(15)11-10-12-6-3-2-4-7-12/h2-7,9-11,13,15H,8H2,1H3/b9-5+,11-10+/t13-/m1/s1 |
| Smiles | COC(=O)/C=C/C[C@H](/C=C/C1=CC=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients