1-[4-Hydroxy-3-(2-hydroxy-3-methyl-but-3-enyl)phenyl]ethanone
PubChem CID: 455699
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| Compound Synonyms | 4OHAcPh, i-Penten deriv., CHEMBL451274, 3-(2-Hydroxyisopentenyl)-4-hydroxyacetophenone, 1-[4-hydroxy-3-(2-hydroxy-3-methyl-but-3-enyl)phenyl]ethanone |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVZFRLZZCDLQQH-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.941 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.525 |
| Compound Name | 1-[4-Hydroxy-3-(2-hydroxy-3-methyl-but-3-enyl)phenyl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5610615999999995 |
| Inchi | InChI=1S/C13H16O3/c1-8(2)13(16)7-11-6-10(9(3)14)4-5-12(11)15/h4-6,13,15-16H,1,7H2,2-3H3 |
| Smiles | CC(=C)C(CC1=C(C=CC(=C1)C(=O)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all