[2-Hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate
PubChem CID: 5316783
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| Compound Synonyms | 7,8-Dihydroxy-isobutyryl-thymol, CHEBI:229035, [2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHCHAAIKJDAFAY-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.038 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.401 |
| Compound Name | [2-Hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 268.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2862000105263154 |
| Inchi | InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3 |
| Smiles | CC(C)C(=O)OCC(C)(C1=C(C=C(C=C1)CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients