[(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate
PubChem CID: 5316044
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| Compound Synonyms | Coniferyl diangelate, CHEBI:229086, [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBXXXXXDBUJKFO-VJFCEBIRSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.257 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.776 |
| Compound Name | [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.3120234 |
| Inchi | InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3/b9-8+,14-6-,15-7- |
| Smiles | C/C=C(/C)\C(=O)OC/C=C/C1=CC(=C(C=C1)OC(=O)/C(=C\C)/C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Lacera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients