2-Hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol
PubChem CID: 10513000
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| Compound Synonyms | 2-hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol, C13H14O3, CHEBI:200480, 3-(hydroxymethyl)-4-methoxy-2-(3-methylbut-3-en-1-ynyl)phenol, 3-(hydroxymethyl)-4-methoxy-2-(3-methylbut-3-en-1-yn-1-yl)phenol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(hydroxymethyl)-4-methoxy-2-(3-methylbut-3-en-1-ynyl)phenol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNRILTNARVCLOD-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -2.546 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.772 |
| Compound Name | 2-Hydroxy-5-methoxy-6-(3-methylbut-3-en-1-ynyl)benzylalcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8821624 |
| Inchi | InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3 |
| Smiles | CC(=C)C#CC1=C(C=CC(=C1CO)OC)O |
| 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