Ailanthoidiol
PubChem CID: 5316925
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| Compound Synonyms | Ailanthoidiol, CHEMBL4059672, CHEBI:229046, 4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VMNOPCJJVMEHIS-NSCUHMNNSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.484 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.134 |
| Compound Name | Ailanthoidiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.439904670588235 |
| Inchi | InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h2-7,12,15-16H,8-11H2,1H3/b3-2+ |
| Smiles | CC(CCOC1=CC=C(C=C1)/C=C/CO)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients