[(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate
PubChem CID: 6443553
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Diacetylatractylodiol, 55078-26-7, [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate, 5,11-Tridecadiene-7,9-diyne-1,3-diol, diacetate |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKFGFFNYYMHHMG-PMXBNEBOSA-N |
| Fcsp3 | 0.4117647058823529 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1157266 |
| Inchi | InChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+ |
| Smiles | C/C=C/C#CC#C/C=C/CC(CCOC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients