1-(2,6-Dihydroxyphenyl)butan-1-one
PubChem CID: 4090226
Connections displayed (default: 10).
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| Compound Synonyms | 1-(2,6-dihydroxyphenyl)butan-1-one, 10121-26-3, Butyrylresorcin, SCHEMBL4181492, CHEMBL3274339, GMFURTWBEPILKH-UHFFFAOYSA-, DTXSID50399198, AKOS024327776, InChI=1/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxyphenyl)butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMFURTWBEPILKH-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.829 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.706 |
| Compound Name | 1-(2,6-Dihydroxyphenyl)butan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5308970615384614 |
| Inchi | InChI=1S/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3 |
| Smiles | CCCC(=O)C1=C(C=CC=C1O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all