2,3,5-Trimethoxy-6-(1-Propenyl)-2,5-Cyclohexadiene-1,4-Dione
PubChem CID: 10868332
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| Compound Synonyms | 2,3,5-Trimethoxy-6-(1-propenyl)-2,5-cyclohexadiene-1,4-dione, 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione, 2,3,5-trimethoxy-6-((E)-prop-1-enyl)cyclohexa-2,5-diene-1,4-dione, CHEMBL454996, 2,3,5-Trimethoxy-6-(1E)-1-propenyl-2,5-cyclohexadiene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C12H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTBKABKNDSZTIA-AATRIKPKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.035 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.598 |
| Compound Name | 2,3,5-Trimethoxy-6-(1-Propenyl)-2,5-Cyclohexadiene-1,4-Dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 238.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8405817999999996 |
| Inchi | InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+ |
| Smiles | C/C=C/C1=C(C(=O)C(=C(C1=O)OC)OC)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smirnowia Iranica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all