Hexanoic acid, 5-(acetyloxy)-, ethyl ester
PubChem CID: 529299
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| Compound Synonyms | Hexanoic acid, 5-(acetyloxy)-, ethyl ester, ethyl 5-acetoxyhexanoate, .delta.-Acetoxycaproic acid, ethyl ester, Ethyl 5-(acetyloxy)hexanoate, SCHEMBL7028935, CVPZALWMCZAWPB-UHFFFAOYSA-N |
|---|---|
| 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 | CCOC=O)CCCCOC=O)C)))C |
| 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 5-acetyloxyhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O4 |
| Inchi Key | CVPZALWMCZAWPB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | delta-acetoxy caproic acid ethyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Hexanoic acid, 5-(acetyloxy)-, ethyl ester |
| 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/c1-4-13-10(12)7-5-6-8(2)14-9(3)11/h8H,4-7H2,1-3H3 |
| Smiles | CCOC(=O)CCCC(C)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 Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776