[4-[(E)-3-acetyloxyprop-1-enyl]-2-methoxyphenyl] (2S)-2-methylbutanoate
PubChem CID: 122180587
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| Compound Synonyms | CHEMBL3588937 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [4-[(E)-3-acetyloxyprop-1-enyl]-2-methoxyphenyl] (2S)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGNZVIKZDOKDLK-SYTKJHMZSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.872 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.905 |
| Compound Name | [4-[(E)-3-acetyloxyprop-1-enyl]-2-methoxyphenyl] (2S)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4766377818181815 |
| Inchi | InChI=1S/C17H22O5/c1-5-12(2)17(19)22-15-9-8-14(11-16(15)20-4)7-6-10-21-13(3)18/h6-9,11-12H,5,10H2,1-4H3/b7-6+/t12-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)OC1=C(C=C(C=C1)/C=C/COC(=O)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripolium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients