[2-(1-Ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate
PubChem CID: 5317232
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| Compound Synonyms | CHEBI:228964, [2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate, 2-(1-Ethoxy-2-hydroxy)propyl-4-methoxyphenol-2-methyl-butyrate |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(1-ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRJCBTSDRZWJLS-UHFFFAOYSA-N |
| Fcsp3 | 0.5882352941176471 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [2-(1-Ethoxy-2-hydroxypropyl)-4-methoxyphenyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1614361818181824 |
| Inchi | InChI=1S/C17H26O5/c1-6-11(3)17(19)22-15-9-8-13(20-5)10-14(15)16(12(4)18)21-7-2/h8-12,16,18H,6-7H2,1-5H3 |
| Smiles | CCC(C)C(=O)OC1=C(C=C(C=C1)OC)C(C(C)O)OCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients