3-Dodecanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-
PubChem CID: 11666941
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| Compound Synonyms | 3-Dodecanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, 366803-54-5, DTXSID50470315, SCHEMBL6059810, DTXCID80421133 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLFTVDCWBVCWNQ-UHFFFAOYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.715 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.748 |
| Compound Name | 3-Dodecanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.37760247826087 |
| Inchi | InChI=1S/C19H30O4/c1-3-4-5-6-7-8-9-10-16(20)18(22)13-15-11-12-17(21)19(14-15)23-2/h11-12,14,18,21-22H,3-10,13H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)C(CC1=CC(=C(C=C1)O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients