2-(2-Ethylhexoxy)benzoate
PubChem CID: 22074736
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-ethylhexoxy)benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C15H21O3- |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSWRKKZXYUISNO-UHFFFAOYSA-M |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.747 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.469 |
| Compound Name | 2-(2-Ethylhexoxy)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.149 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 249.149 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 249.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.651412666666666 |
| Inchi | InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/p-1 |
| Smiles | CCCCC(CC)COC1=CC=CC=C1C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients