Octyl ferulate
PubChem CID: 15875260
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| Compound Synonyms | octyl ferulate, octyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, SCHEMBL11930638 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBTJWDSMUBVOKC-ZRDIBKRKSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.118 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.963 |
| Compound Name | Octyl ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.523010581818182 |
| Inchi | InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9-12,14,19H,3-8,13H2,1-2H3/b12-10+ |
| Smiles | CCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients