2-Methylbutyl octanoate
PubChem CID: 530406
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| Compound Synonyms | 2-Methylbutyl octanoate, 67121-39-5, Octanoic acid, 2-methylbutyl ester, DTXSID501018126, 2-methyl butyl octanoate, (-)-2-Methylbutyl octanoate, SCHEMBL4624176, DTXCID50221026, CHEBI:180113, LMFA07010681, 614-019-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCC=O)OCCCC))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylbutyl octanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Inchi Key | XZLBJDGPIWDVIJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2-methylbutyl octanoate2 |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 2-Methylbutyl octanoate |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3 |
| Smiles | CCCCCCCC(=O)OCC(C)CC |
| 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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211