Ethyl 3-hydroxy-3-methylbutyrate
PubChem CID: 87537
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| Compound Synonyms | Ethyl 3-hydroxy-3-methylbutanoate, 18267-36-2, Ethyl 3-hydroxy-3-methylbutyrate, Butanoic acid, 3-hydroxy-3-methyl-, ethyl ester, Ethyl3-hydroxy-3-methylbutanoate, EINECS 242-147-5, DTXSID70171317, (CH3)2C(OH)CH2C(O)OC2H5, 30385-86-5, Ethyl 3-Hydroxy-3-Methyl-d3-butyrate--d3, MFCD16749012, Ethyl -hydroxyisovalerate, SCHEMBL927785, DTXCID9093808, Ethyl 3-methyl 3-hydroxy-butanoate, AKOS008151895, DS-17293, DB-342964, CS-0061614, NS00026015, EN300-95759, O11777, Z982131236, 242-147-5 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-hydroxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C7H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKEDUIGHSRRIKD-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | 0.082 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.735 |
| Compound Name | Ethyl 3-hydroxy-3-methylbutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7028531999999998 |
| Inchi | InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3 |
| Smiles | CCOC(=O)CC(C)(C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Rhamnoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hippophae Fructus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hippophae Salicifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hippophae Tibetana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Phyllanthus Rhamnoides (Plant) Rel Props:Reference: