[8-(3,4-Dimethoxyphenyl)-6-hydroxyoctan-4-yl] acetate
PubChem CID: 11209543
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-(3,4-dimethoxyphenyl)-6-hydroxyoctan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C18H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSXVFKLRXPLPEK-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [8-(3,4-Dimethoxyphenyl)-6-hydroxyoctan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 324.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.47932887826087 |
| Inchi | InChI=1S/C18H28O5/c1-5-6-16(23-13(2)19)12-15(20)9-7-14-8-10-17(21-3)18(11-14)22-4/h8,10-11,15-16,20H,5-7,9,12H2,1-4H3 |
| Smiles | CCCC(CC(CCC1=CC(=C(C=C1)OC)OC)O)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