1-(2,6-Dihydroxyphenyl)-1-octanone
PubChem CID: 58709380
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL14452068, 1-(2,6-dihydroxyphenyl)-1-octanone |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 218.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxyphenyl)octan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXJJVNCFPXBQMK-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 1-(2,6-Dihydroxyphenyl)-1-octanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9015046705882357 |
| Inchi | InChI=1S/C14H20O3/c1-2-3-4-5-6-8-11(15)14-12(16)9-7-10-13(14)17/h7,9-10,16-17H,2-6,8H2,1H3 |
| Smiles | CCCCCCCC(=O)C1=C(C=CC=C1O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients