[6-Acetyloxy-8-(3,4-dimethoxyphenyl)octan-4-yl] acetate
PubChem CID: 11164469
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-acetyloxy-8-(3,4-dimethoxyphenyl)octan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZUBQNIFCCXJPU-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 13.0 |
| Compound Name | [6-Acetyloxy-8-(3,4-dimethoxyphenyl)octan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.944784030769231 |
| Inchi | InChI=1S/C20H30O6/c1-6-7-17(25-14(2)21)13-18(26-15(3)22)10-8-16-9-11-19(23-4)20(12-16)24-5/h9,11-12,17-18H,6-8,10,13H2,1-5H3 |
| Smiles | CCCC(CC(CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)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