1-(4-Hydroxy-3-methoxyphenyl)decan-3-yl acetate
PubChem CID: 11313296
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| 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 | 1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFZNBDYWDDZKRZ-UHFFFAOYSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 1-(4-Hydroxy-3-methoxyphenyl)decan-3-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.72410247826087 |
| Inchi | InChI=1S/C19H30O4/c1-4-5-6-7-8-9-17(23-15(2)20)12-10-16-11-13-18(21)19(14-16)22-3/h11,13-14,17,21H,4-10,12H2,1-3H3 |
| Smiles | CCCCCCCC(CCC1=CC(=C(C=C1)O)OC)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients