1,1-bis(propan-2-yl) 3-oxocyclobutane-1,1-dicarboxylate

• ChemBase ID: 263812
• Molecular Formular: C12H18O5
• Molecular Mass: 242.26832
• Monoisotopic Mass: 242.11542368
• SMILES: C1(C(=O)OC(C)C)(C(=O)OC(C)C)CC(=O)C1
• Canonical SMILES: CC(OC(=O)C1(CC(=O)C1)C(=O)OC(C)C)C
• InChI: InChI=1S/C12H18O5/c1-7(2)16-10(14)12(5-9(13)6-12)11(15)17-8(3)4/h7-8H,5-6H2,1-4H3
• InChIKey: WOHVVNMAISCDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(propan-2-yl) 3-oxocyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diisopropyl 3-oxocyclobutane-1,1-dicarboxylate
• Synonyms: 1,1-bis(propan-2-yl) 3-oxocyclobutane-1,1-dicarboxylate

Database IDs

• MDL Number: MFCD06742778
• PubChem SID: 164319722
• PubChem CID: 4913357

CALCULATED PROPERTIES

• Acid pKa: 13.066305
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4080625
• LogD (pH = 7.4): 1.4080615
• Log P: 1.4080625
• Molar Refractivity: 59.3765 cm^3
• Polarizability: 23.796803 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%