methyl 2-tert-butyl-5-(2H3)methyl-1,3-dioxane-5-carboxylate

• ChemBase ID: 163456
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: C1(COC(OC1)C(C)(C)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)COC(OC1)C(C)(C)C
• InChI: InChI=1S/C11H20O4/c1-10(2,3)9-14-6-11(4,7-15-9)8(12)13-5/h9H,6-7H2,1-5H3
• InChIKey: SIPIGCWUSDTOCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-tert-butyl-5-(^2H₃)methyl-1,3-dioxane-5-carboxylate
• IUPAC Traditional name: methyl 2-tert-butyl-5-(^2H₃)methyl-1,3-dioxane-5-carboxylate
• Synonyms: 2-tert-Butyl-5-(methyl-d3)-1,3-dioxane-5-carboxylic Acid Methyl Ester; 2-tert-Butyl-5-methyl-1,3-dioxane-5-carboxylic Acid Methyl Ester-d3

Database IDs

• CAS Number: 1185175-97-6
• PubChem SID: 162257591
• PubChem CID: 46780950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2234526
• LogD (pH = 7.4): 2.2234526
• Log P: 2.2234526
• Molar Refractivity: 55.0779 cm^3
• Polarizability: 22.44877 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Solid