2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 11100077
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| Compound Synonyms | SCHEMBL9578749 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCQWEXLSFYRPJZ-SREVYHEPSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.836 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.654 |
| Compound Name | 2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5562682 |
| Inchi | InChI=1S/C22H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h6-7,17-18H,3-5,8-16H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients