1,3-diethyl 2,6-dioxoadamantane-1,3-dicarboxylate

• ChemBase ID: 263455
• Molecular Formular: C16H20O6
• Molecular Mass: 308.3264
• Monoisotopic Mass: 308.12598836
• SMILES: C12(C(=O)C3(CC(C2)C(=O)C(C1)C3)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CC3CC(C2=O)(CC(C1)C3=O)C(=O)OCC
• InChI: InChI=1S/C16H20O6/c1-3-21-13(19)15-5-9-7-16(12(15)18,14(20)22-4-2)8-10(6-15)11(9)17/h9-10H,3-8H2,1-2H3
• InChIKey: IFRHJBLHGCWANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2,6-dioxoadamantane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 2,6-dioxoadamantane-1,3-dicarboxylate
• Synonyms: 1,3-diethyl 2,6-dioxoadamantane-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD03105300
• PubChem SID: 164319365
• PubChem CID: 47002160

CALCULATED PROPERTIES

• Acid pKa: 16.972948
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0542877
• LogD (pH = 7.4): 2.0542877
• Log P: 2.0542877
• Molar Refractivity: 75.0542 cm^3
• Polarizability: 29.816616 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%