1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene
PubChem CID: 9985484
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| Compound Synonyms | SCHEMBL9578714, ROEJQGVUASDUCK-SREVYHEPSA-N, 1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(Z)-16-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-3,6-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C33H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROEJQGVUASDUCK-SREVYHEPSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -3.59 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.182 |
| Compound Name | 1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.174082600000002 |
| Inchi | InChI=1S/C33H46O8/c1-23-28(35)33(41-5)25(30(37)31(23)39-3)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-29(36)27(38-2)22-26(34)32(24)40-4/h6-7,22H,8-21H2,1-5H3/b7-6- |
| Smiles | CC1=C(C(=O)C(=C(C1=O)OC)CCCCCCC/C=C\CCCCCCCC2=C(C(=O)C=C(C2=O)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients