2-(4-Hydroxyphenyl)ethyl tetracontanoate
PubChem CID: 102420151
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl tetracontanoate |
| Prediction Hob | 0.0 |
| Xlogp | 22.0 |
| Molecular Formula | C48H88O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUUYOWKYLNLIJN-UHFFFAOYSA-N |
| Fcsp3 | 0.8541666666666666 |
| Logs | -8.022 |
| Rotatable Bond Count | 42.0 |
| Logd | 5.787 |
| Compound Name | 2-(4-Hydroxyphenyl)ethyl tetracontanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.673 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.673 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 713.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -15.462278623529414 |
| Inchi | InChI=1S/C48H88O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-48(50)51-45-44-46-40-42-47(49)43-41-46/h40-43,49H,2-39,44-45H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Austriaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysolaena Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daphne Blagayana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Digitalis Obscura (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Erythrina Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lotus Villosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Michelia Rajaniana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients