3-Hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID: 5318903
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVWGVTVQZLVSRE-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.88 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.986 |
| Compound Name | 3-Hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6508258000000007 |
| Inchi | InChI=1S/C17H22O4/c1-10(2)6-7-12(11(3)4)8-13-14(18)9-15(21-5)17(20)16(13)19/h6,9,12,19H,3,7-8H2,1-2,4-5H3 |
| Smiles | CC(=CCC(CC1=C(C(=O)C(=CC1=O)OC)O)C(=C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients