2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)benzaldehyde
PubChem CID: 85998623
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKROQYBIPGTTND-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.278 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.067 |
| Compound Name | 2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2676318705882355 |
| Inchi | InChI=1S/C13H16O4/c1-8(2)4-5-9-11(15)6-12(17-3)10(7-14)13(9)16/h4,6-7,15-16H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)OC)C=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients