2,6-Dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzaldehyde
PubChem CID: 129835874
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| Compound Synonyms | 2,6-dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzaldehyde |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C13H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUJXFXRNWHLWRC-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.655 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.607 |
| Compound Name | 2,6-Dihydroxy-3-isobutyryl-4-methoxy-5-methylbenzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 252.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.175915866666666 |
| Inchi | InChI=1S/C13H16O5/c1-6(2)10(15)9-12(17)8(5-14)11(16)7(3)13(9)18-4/h5-6,16-17H,1-4H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)C=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients