1,2-Dimethylpropyl 2-ethylhexanoate
PubChem CID: 545581
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| Compound Synonyms | 1,2-Dimethylpropyl 2-ethylhexanoate, QDOWVGVMLSTSNC-UHFFFAOYSA-N, 1,2-Dimethylpropyl 3-ethylhexanoate # |
|---|---|
| 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 | CCCCCC=O)OCCC)C))C)))))CC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutan-2-yl 3-ethylhexanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H26O2 |
| Inchi Key | QDOWVGVMLSTSNC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1,2-dimethylpropyl 2-ethylhexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1,2-Dimethylpropyl 2-ethylhexanoate |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H26O2/c1-6-8-12(7-2)9-13(14)15-11(5)10(3)4/h10-12H,6-9H2,1-5H3 |
| Smiles | CCCC(CC)CC(=O)OC(C)C(C)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 Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255