3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylbenzaldehyde
PubChem CID: 86131431
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyl-2,6-dihydroxy-4-methoxy-5-methylbenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXVOMMDBCFWZHD-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.548 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.036 |
| Compound Name | 3-Acetyl-2,6-dihydroxy-4-methoxy-5-methylbenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0971143999999993 |
| Inchi | InChI=1S/C11H12O5/c1-5-9(14)7(4-12)10(15)8(6(2)13)11(5)16-3/h4,14-15H,1-3H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C)O)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients