(E)-1-(4-hydroxyphenoxy)icos-4-en-3-one
PubChem CID: 15458654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxyphenoxy)icos-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C26H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYBKZIBSVCJNBI-WUKNDPDISA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -5.095 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.943 |
| Compound Name | (E)-1-(4-hydroxyphenoxy)icos-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.214041248275864 |
| Inchi | InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)22-23-29-26-20-18-25(28)19-21-26/h16-21,28H,2-15,22-23H2,1H3/b17-16+ |
| Smiles | CCCCCCCCCCCCCCC/C=C/C(=O)CCOC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andromeda Polifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Genista Lydia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnopetalum Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pteris Bella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scapania Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trichilia Heudelotii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Vincetoxicum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients