methyl 2-tert-butyl-1,3-dioxane-5-carboxylate

• ChemBase ID: 163403
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C1(COC(OC1)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1COC(OC1)C(C)(C)C
• InChI: InChI=1S/C10H18O4/c1-10(2,3)9-13-5-7(6-14-9)8(11)12-4/h7,9H,5-6H2,1-4H3
• InChIKey: FFXVSYWISVFIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-tert-butyl-1,3-dioxane-5-carboxylate
• IUPAC Traditional name: methyl 2-tert-butyl-1,3-dioxane-5-carboxylate
• Synonyms: 2-(1,1-Dimethylethyl)-1,3-dioxane-5-carboxylic Acid Methyl Ester; 2-tert-Butyl-1,3-dioxane-5-carboxylic Acid Methyl Ester

Database IDs

• CAS Number: 1159977-17-9
• PubChem SID: 162257538
• PubChem CID: 13674484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6674383
• LogD (pH = 7.4): 1.6674383
• Log P: 1.6674383
• Molar Refractivity: 50.5769 cm^3
• Polarizability: 20.618595 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil