3,6-Dihydroxy-2-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde
PubChem CID: 11593647
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| Compound Synonyms | Frustulosin, 63160-46-3, 3,6-dihydroxy-2-(3-methylbut-3-en-1-ynyl)benzaldehyde, DTXSID60469119, CHEBI:198255, 3,6-Dihydroxy-2-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde, DB-217830, 3,6-dihydroxy-2-(3-methyl-3-buten-1-in-1-yl)benzaldehyde, 3,6-Dihydroxy-2-(3-methyl-3-buten-1-yn-1-yl)benzaldehyde |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6-dihydroxy-2-(3-methylbut-3-en-1-ynyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C12H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEFPFLXIQAIPNE-UHFFFAOYSA-N |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.112 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.428 |
| Compound Name | 3,6-Dihydroxy-2-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2262958 |
| Inchi | InChI=1S/C12H10O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-7,14-15H,1H2,2H3 |
| Smiles | CC(=C)C#CC1=C(C=CC(=C1C=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients