methyl 4-[(E)-4-methoxy-3-methyl-4-oxobut-2-enoxy]benzoate
PubChem CID: 133561447
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| Compound Synonyms | CHEMBL4168930 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-[(E)-4-methoxy-3-methyl-4-oxobut-2-enoxy]benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLBVTRFFUOMHGQ-CSKARUKUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.521 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.44 |
| Compound Name | methyl 4-[(E)-4-methoxy-3-methyl-4-oxobut-2-enoxy]benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6803016105263153 |
| Inchi | InChI=1S/C14H16O5/c1-10(13(15)17-2)8-9-19-12-6-4-11(5-7-12)14(16)18-3/h4-8H,9H2,1-3H3/b10-8+ |
| Smiles | C/C(=C\COC1=CC=C(C=C1)C(=O)OC)/C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients