[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
PubChem CID: 10339381
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| Compound Synonyms | CHEMBL4164035 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7T664 |
| Iupac Name | [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMFMXIFWUMPOHW-ADOBAWSRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.656 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.449 |
| Compound Name | [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.063229044444445 |
| Inchi | InChI=1S/C21H26O6/c1-6-15(3)20(22)27-14-17(7-2)21(23)26-12-8-9-16-10-11-18(24-4)19(13-16)25-5/h6-11,13H,12,14H2,1-5H3/b9-8+,15-6-,17-7- |
| Smiles | C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC(=C(C=C1)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all