2,6-Dimethyl-3-O-methyl-4-isobutyrylphloroglucinol
PubChem CID: 129835957
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| Compound Synonyms | 2,6-Dimethyl-3-O-methyl-4-isobutyrylphloroglucinol, 97761-90-5, 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylpropan-1-one, starbld0016250, AKOS040734000, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methyl-1-propanone |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 277.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSRVOTDOTHTRED-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.806 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.903 |
| Compound Name | 2,6-Dimethyl-3-O-methyl-4-isobutyrylphloroglucinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3902310705882353 |
| Inchi | InChI=1S/C13H18O4/c1-6(2)10(14)9-12(16)7(3)11(15)8(4)13(9)17-5/h6,15-16H,1-5H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C(C)C)OC)C)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