(2E,8E,10E,12S)-14-(4-methylpent-1-en-2-yloxy)tetradeca-2,8,10-trien-4,6-diyne-1,12-diol
PubChem CID: 162834017
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,8E,10E,12S)-14-(4-methylpent-1-en-2-yloxy)tetradeca-2,8,10-trien-4,6-diyne-1,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQTRVQAQAWOBCQ-NVRABZTHSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.464 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.558 |
| Compound Name | (2E,8E,10E,12S)-14-(4-methylpent-1-en-2-yloxy)tetradeca-2,8,10-trien-4,6-diyne-1,12-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.6083349999999994 |
| Inchi | InChI=1S/C20H26O3/c1-18(2)17-19(3)23-16-14-20(22)13-11-9-7-5-4-6-8-10-12-15-21/h7,9-13,18,20-22H,3,14-17H2,1-2H3/b9-7+,12-10+,13-11+/t20-/m1/s1 |
| Smiles | CC(C)CC(=C)OCC[C@@H](/C=C/C=C/C#CC#C/C=C/CO)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients