3,4-Dihydroxy-2,5-bis(3-methylbut-2-enyl)benzaldehyde
PubChem CID: 15229438
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)benzaldehyde |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | True |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSHKAGKWGOYQPX-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.143 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.39 |
| Compound Name | 3,4-Dihydroxy-2,5-bis(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.286932 |
| Inchi | InChI=1S/C17H22O3/c1-11(2)5-7-13-9-14(10-18)15(8-6-12(3)4)17(20)16(13)19/h5-6,9-10,19-20H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)C=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients