5-Chlorooctyl acetate
PubChem CID: 527876
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| Compound Synonyms | 5-chlorooctyl acetate, 1-Octanol, 5-chloro, acetate, 5-chlorooctylacetate, CHEBI:87266, MCTSGNCLJHZLHV-UHFFFAOYSA-N, Q27159473 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-chlorooctyl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C10H19ClO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCTSGNCLJHZLHV-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 5-Chlorooctyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.107 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 206.107 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5466206000000002 |
| Inchi | InChI=1S/C10H19ClO2/c1-3-6-10(11)7-4-5-8-13-9(2)12/h10H,3-8H2,1-2H3 |
| Smiles | CCCC(CCCCOC(=O)C)Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients