methyl 3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
PubChem CID: 5320520
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | NCJSZYDXLJIVHG-MDZDMXLPSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 19.0 |
| Compound Name | methyl 3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.436675210526315 |
| Inchi | InChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+ |
| Smiles | CC(C)C(C(=O)OC)OC(=O)/C=C/C1=CC=CC=C1 |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H18O4 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients