[1-(4-Hydroxy-3-methoxyphenyl)-3-oxotetradecan-5-yl] acetate
PubChem CID: 11417957
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(4-hydroxy-3-methoxyphenyl)-3-oxotetradecan-5-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C23H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAWZPQOLCZXQLU-UHFFFAOYSA-N |
| Fcsp3 | 0.6521739130434783 |
| Rotatable Bond Count | 16.0 |
| Compound Name | [1-(4-Hydroxy-3-methoxyphenyl)-3-oxotetradecan-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.055494628571429 |
| Inchi | InChI=1S/C23H36O5/c1-4-5-6-7-8-9-10-11-21(28-18(2)24)17-20(25)14-12-19-13-15-22(26)23(16-19)27-3/h13,15-16,21,26H,4-12,14,17H2,1-3H3 |
| Smiles | CCCCCCCCCC(CC(=O)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