[2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
PubChem CID: 162958604
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | WLQGAANKDYIUIO-DKRCXCIFSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2-[(2S)-1-hydroxypropan-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.2744630666666663 |
| Inchi | InChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C(C=CC(=C1)C)[C@H](C)CO |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H20O3 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients