[2-(1-hydroxy-2-methoxypropan-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate
PubChem CID: 11808028
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(1-hydroxy-2-methoxypropan-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C16H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QKESIZAEBRXOLV-WUXMJOGZSA-N |
| Fcsp3 | 0.4375 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [2-(1-hydroxy-2-methoxypropan-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9226576000000004 |
| Inchi | InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(C)(CO)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients