5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid

• ChemBase ID: 245161
• Molecular Formular: C6H8O5
• Molecular Mass: 160.12472
• Monoisotopic Mass: 160.03717336
• SMILES: C1(C(=O)O)(COC(=O)OC1)C
• Canonical SMILES: O=C1OCC(CO1)(C)C(=O)O
• InChI: InChI=1S/C6H8O5/c1-6(4(7)8)2-10-5(9)11-3-6/h2-3H2,1H3,(H,7,8)
• InChIKey: VVVXQWXJTSMUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
• Synonyms: 5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid

Database IDs

• MDL Number: MFCD18805726
• PubChem SID: 164301071
• PubChem CID: 16724105

CALCULATED PROPERTIES

• Acid pKa: 3.6474078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2559614
• LogD (pH = 7.4): -2.7322605
• Log P: 0.593642
• Molar Refractivity: 32.4093 cm^3
• Polarizability: 13.290021 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.039

Product Information

• Purity: 95%