Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester
PubChem CID: 91748043
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| Compound Synonyms | QAFMMCJZBDBHIE-UHFFFAOYSA-N, propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester |
|---|---|
| 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 | CCC=O)OCCCOC=O)CC)C))))C)C))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,3-dimethyl-3-(2-methylpropanoyloxy)butyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H26O4 |
| Inchi Key | QAFMMCJZBDBHIE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | propanoic acid,2-methyl-,1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propanoic acid, 2-methyl-1-(1,1-dimethyl)-2-methyl-1,3-propanediyl ester |
| Exact Mass | 258.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.35 |
| 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/C14H26O4/c1-9(2)12(15)17-8-11(5)14(6,7)18-13(16)10(3)4/h9-11H,8H2,1-7H3 |
| Smiles | CC(C)C(=O)OCC(C)C(C)(C)OC(=O)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 Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016