Octanoic acid, 5-(acetyloxy)-, methyl ester
PubChem CID: 539496
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| Compound Synonyms | Octanoic acid, 5-(acetyloxy)-, methyl ester, .delta.-Acetoxyoctanoic acid, methyl ester, 35234-23-2, methyl5-acetoxyoctanoate, Methyl 5-acetoxyoctanoate, methyl-5-acetoxy octanoate, Methyl 5-(acetyloxy)octanoate, DTXSID70337173, HDTOWGXOBDOTGE-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 | CCCCOC=O)C)))CCCC=O)OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-acetyloxyoctanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O4 |
| Inchi Key | HDTOWGXOBDOTGE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | delta-acetoxy octanoic acid methyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octanoic acid, 5-(acetyloxy)-, methyl ester |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| 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/C11H20O4/c1-4-6-10(15-9(2)12)7-5-8-11(13)14-3/h10H,4-8H2,1-3H3 |
| Smiles | CCCC(CCCC(=O)OC)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