(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl (2Z)-2-methylbut-2-enoate
PubChem CID: 643822
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| Compound Synonyms | CHEMBL4174692, (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl (2Z)-2-methylbut-2-enoate, 2-butenoic acid, 2-methyl-, (2E)-3-(4-methoxyphenyl)-2-propenyl ester, (2Z)-, InChI=1/C15H18O3/c1-4-12(2)15(16)18-11-5-6-13-7-9-14(17-3)10-8-13/h4-10H,11H2,1-3H3/b6-5+,12-4 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZKARNAOCAPDSD-HSZUAVIASA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.331 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.401 |
| Compound Name | (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl (2Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3723638666666664 |
| Inchi | InChI=1S/C15H18O3/c1-4-12(2)15(16)18-11-5-6-13-7-9-14(17-3)10-8-13/h4-10H,11H2,1-3H3/b6-5+,12-4- |
| Smiles | C/C=C(/C)\C(=O)OC/C=C/C1=CC=C(C=C1)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients