Ethyl 3-acetoxyhexanoate
PubChem CID: 89464
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| Compound Synonyms | Ethyl 3-acetoxyhexanoate, 21188-61-4, ethyl 3-acetyloxyhexanoate, Hexanoic acid, 3-(acetyloxy)-, ethyl ester, DTXSID30275860, DTXSID40864981, EINECS 244-263-1, Ethyl 3 Acetoxy Hexanoate, Ethyl 3-acetoxy hexanoate, ETHYL3ACETOXYHEXANOATE, 3-Acetoxyhexanoic Acid Ethyl Ester, SCHEMBL8862332, DTXCID30227228, DTXCID40813439, ETHYL 3-(ACETYLOXY)HEXANOATE, MFCD00792508, Hexanoic acid,3-(acetyloxy)-,ethyl ester, DB-003647, E1014, NS00050993, D90582, 244-263-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)C)))CC=O)OCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-acetyloxyhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O4 |
| Inchi Key | UYBMIHNGXIOMAW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | ethyl 3-acetoxyhexanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 3-acetoxyhexanoate |
| Exact Mass | 202.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 202.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O4/c1-4-6-9(14-8(3)11)7-10(12)13-5-2/h9H,4-7H2,1-3H3 |
| Smiles | CCCC(CC(=O)OCC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933