2-(Pentyloxy)ethyl acetate
PubChem CID: 526912
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| Compound Synonyms | 2-(Pentyloxy)ethyl acetate, 2-Pentoxyethyl acetate, Ethanol, 2-(pentyloxy)-, acetate, CHEBI:87270, SCHEMBL2689826, 2-(1-pentyloxy)-ethyl acetate, 2-(Pentyloxy)ethyl acetic acid, Q27159477 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-pentoxyethyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C9H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INRKVKPTZMIOTG-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 2-(Pentyloxy)ethyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 174.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 174.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5010879999999998 |
| Inchi | InChI=1S/C9H18O3/c1-3-4-5-6-11-7-8-12-9(2)10/h3-8H2,1-2H3 |
| Smiles | CCCCCOCCOC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients