2,5-dihydroxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID: 101393632
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRIWERDENGDRIR-WAYWQWQTSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.4 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.697 |
| Compound Name | 2,5-dihydroxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.325845000000001 |
| Inchi | InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h5-6,16,22,25H,2-4,7-15H2,1H3/b6-5- |
| Smiles | CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O |
| 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