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

• ChemBase ID: 179226
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C1(COC(OC1)(C)C)(C(=O)OC)C
• Canonical SMILES: COC(=O)C1(C)COC(OC1)(C)C
• InChI: InChI=1S/C9H16O4/c1-8(2)12-5-9(3,6-13-8)7(10)11-4/h5-6H2,1-4H3
• InChIKey: QJKBMQTZWHRVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1189460-82-9
• PubChem SID: 164235136
• PubChem CID: 46783197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8629671
• LogD (pH = 7.4): 0.8629671
• Log P: 0.8629671
• Molar Refractivity: 46.8716 cm^3
• Polarizability: 18.791063 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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