(2-phenyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate
PubChem CID: 90473607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-phenyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOYWFEHAUNZTHN-IUQGRGSQSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.855 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.061 |
| Compound Name | (2-phenyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.2443188 |
| Inchi | InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3/b4-3+,7-6+,10-9+ |
| Smiles | CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1COC(O1)C2=CC=CC=C2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients