Ethyl 2-phenylethyl butylphosphonate
PubChem CID: 6421933
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| Compound Synonyms | ethyl 2-phenylethyl butylphosphonate, 2-[butyl(ethoxy)phosphoryl]oxyethylbenzene, Butylphosphonic acid, ethyl 2-phenylethyl ester, CHEBI:87285, PQWBNCIKGJGHRR-UHFFFAOYSA-N, Q27159490 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 249.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[butyl(ethoxy)phosphoryl]oxyethylbenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C14H23O3P |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQWBNCIKGJGHRR-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Ethyl 2-phenylethyl butylphosphonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.138 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 270.138 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0900824666666664 |
| Inchi | InChI=1S/C14H23O3P/c1-3-5-13-18(15,16-4-2)17-12-11-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3 |
| Smiles | CCCCP(=O)(OCC)OCCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients