9-Octadecenoic acid (9Z)-, (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl ester
PubChem CID: 6441996
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| Compound Synonyms | 89325-22-4, 9-Octadecenoic acid (9Z)-, (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl ester, 9-Octadecenoic acid (Z)-, (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl ester, DTXSID80893735, XBSXRZOJVFMYRV-KTKRTIGZSA-N, (2-Hydroxy-1,3,2-dioxaborolan-4-yl)methyl oleate, 618-262-5 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C21H39BO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBSXRZOJVFMYRV-KTKRTIGZSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.373 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.808 |
| Compound Name | 9-Octadecenoic acid (9Z)-, (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C21H39BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20,24H,2-8,11-19H2,1H3/b10-9- |
| Smiles | B1(OCC(O1)COC(=O)CCCCCCC/C=C\CCCCCCCC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients