methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate
PubChem CID: 6454051
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6084-76-0, methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate, Methyl 3-octyloxiraneoctanoate, Oxiraneoctanoic acid, 3-octyl-, methyl ester, trans-, (+/-)-trans-9,10-Epoxystearic Acid Methyl Ester, methyl 8-((2R,3R)-3-octyloxiran-2-yl)octanoate, Octadecanoic acid, 9,10-epoxy-, methyl ester, trans-, Methyl trans-9,10-epoxystearate, DTXSID901338158, Methyl trans-9,10-epoxyoctadecanoate, Methyl (+/-)-trans-9,10-Epoxyoctadecanoate, Methyl 8-(3-octyl-2-oxiranyl)octanoate, trans, (2R,3R)-rel-Methyl 3-octyl-2-oxiraneoctanoate, trans-9,10-Epoxy-octadecanoic Acid Methyl Ester, (2R,3R)-rel-3-Octyl-2-oxiraneoctanoic Acid Methyl Ester |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C19H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAMHHLOGFDZBBG-QZTJIDSGSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -6.646 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.456 |
| Compound Name | methyl 8-[(2R,3R)-3-octyloxiran-2-yl]octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2133628 |
| Inchi | InChI=1S/C19H36O3/c1-3-4-5-6-8-11-14-17-18(22-17)15-12-9-7-10-13-16-19(20)21-2/h17-18H,3-16H2,1-2H3/t17-,18-/m1/s1 |
| Smiles | CCCCCCCC[C@@H]1[C@H](O1)CCCCCCCC(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients