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

• ChemBase ID: 163454
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C1(COC(OC1)C(C)(C)C)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)COC(OC1)C(C)(C)C
• InChI: InChI=1S/C10H18O4/c1-9(2,3)8-13-5-10(4,6-14-8)7(11)12/h8H,5-6H2,1-4H3,(H,11,12)
• InChIKey: KTTYIKKAGVPDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185147-81-2
• PubChem SID: 162257589
• PubChem CID: 46780948

CALCULATED PROPERTIES

• Acid pKa: 4.4328885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97623956
• LogD (pH = 7.4): -0.78487474
• Log P: 2.0775585
• Molar Refractivity: 50.3088 cm^3
• Polarizability: 20.376858 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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