Jensenone
PubChem CID: 11594161
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| Compound Synonyms | jensenone, 2,4,6-trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde, CHEMBL427087, 2,4,6-trihydroxy-5-(3-methylbutanoyl)isophthalaldehyde, 2,4,6-trihydroxy-5-(3-methyl-1-oxobutyl)-1,3-benzenedicarboxaldehyde, 96573-43-2 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6-trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C13H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGXKQDDWMRYQJK-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.348 |
| Compound Name | Jensenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 266.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.547328010526315 |
| Inchi | InChI=1S/C13H14O6/c1-6(2)3-9(16)10-12(18)7(4-14)11(17)8(5-15)13(10)19/h4-6,17-19H,3H2,1-2H3 |
| Smiles | CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all