1-(2-Hydroxy-5-methoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID: 13480870
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| Compound Synonyms | 1-(2-hydroxy-5-methoxyphenyl)-3-methylbut-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2-hydroxy-5-methoxyphenyl)-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCCQFZWWTPDUFC-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.078 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.584 |
| Compound Name | 1-(2-Hydroxy-5-methoxyphenyl)-3-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3775942 |
| Inchi | InChI=1S/C12H14O3/c1-8(2)6-12(14)10-7-9(15-3)4-5-11(10)13/h4-7,13H,1-3H3 |
| Smiles | CC(=CC(=O)C1=C(C=CC(=C1)OC)O)C |
| 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