2,5-Dihydroxy-3-isopropenyl-6-(3-methylbut-3-en-1-ynyl)benzaldehyde
PubChem CID: 10801986
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| Compound Synonyms | 2,5-dihydroxy-3-isopropenyl-6-(3-methylbut-3-en-1-ynyl)benzaldehyde, CHEBI:203400, 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)benzaldehyde |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C17H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHAIZLWDWYVYPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.262 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.617 |
| Compound Name | 2,5-Dihydroxy-3-isopropenyl-6-(3-methylbut-3-en-1-ynyl)benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.658533599999999 |
| Inchi | InChI=1S/C17H18O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h5,9-10,19-20H,3,7H2,1-2,4H3 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)C=O)C#CC(=C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients