bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate
PubChem CID: 7057920
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BIDD:ER0317 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJQHLKABXJIVAM-PMACEKPBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.387 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.821 |
| Compound Name | bis[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.05756822857143 |
| Inchi | InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m0/s1 |
| Smiles | CCCC[C@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients