(9R,10E,12E)-9-hydroxypentadeca-10,12-dienoic acid
PubChem CID: 163031751
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9R,10E,12E)-9-hydroxypentadeca-10,12-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXHGIEDDPCHAEB-VTOQADKGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.271 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.109 |
| Compound Name | (9R,10E,12E)-9-hydroxypentadeca-10,12-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9356443999999993 |
| Inchi | InChI=1S/C15H26O3/c1-2-3-4-8-11-14(16)12-9-6-5-7-10-13-15(17)18/h3-4,8,11,14,16H,2,5-7,9-10,12-13H2,1H3,(H,17,18)/b4-3+,11-8+/t14-/m0/s1 |
| Smiles | CC/C=C/C=C/[C@@H](CCCCCCCC(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients