1-[2-hydroxy-5-[(1R)-1-methoxyethyl]phenyl]-3-methylbut-2-en-1-one
PubChem CID: 162867163
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[2-hydroxy-5-[(1R)-1-methoxyethyl]phenyl]-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HQKJEPPUOGFLNW-SNVBAGLBSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.346 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.491 |
| Compound Name | 1-[2-hydroxy-5-[(1R)-1-methoxyethyl]phenyl]-3-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3688054705882347 |
| Inchi | InChI=1S/C14H18O3/c1-9(2)7-14(16)12-8-11(10(3)17-4)5-6-13(12)15/h5-8,10,15H,1-4H3/t10-/m1/s1 |
| Smiles | C[C@H](C1=CC(=C(C=C1)O)C(=O)C=C(C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients