(4R,8E,14E)-4-(hydroxymethyl)-2-methylhexadeca-8,14-dien-10,12-diyne-3,5-dione
PubChem CID: 162875638
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R,8E,14E)-4-(hydroxymethyl)-2-methylhexadeca-8,14-dien-10,12-diyne-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYHPWFRLKZQWNW-VSBPXGATSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.038 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.166 |
| Compound Name | (4R,8E,14E)-4-(hydroxymethyl)-2-methylhexadeca-8,14-dien-10,12-diyne-3,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9805001999999994 |
| Inchi | InChI=1S/C18H22O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)16(14-19)18(21)15(2)3/h4-5,10-11,15-16,19H,12-14H2,1-3H3/b5-4+,11-10+/t16-/m1/s1 |
| Smiles | C/C=C/C#CC#C/C=C/CCC(=O)[C@@H](CO)C(=O)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Obscura (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Ramosissima (Plant) Rel Props:Source_db:cmaup_ingredients