methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
PubChem CID: 14352588
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C18H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRUFZWKTAKCFGU-FYPAKXHLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.389 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.243 |
| Compound Name | methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.870990800000001 |
| Inchi | InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h4,14,17,20H,1,5-13H2,2-3H3/b16-14+/t17-/m1/s1 |
| Smiles | CC(=O)[C@H](/C(=C\CCCCCCCCCC=C)/C(=O)OC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Source_db:cmaup_ingredients