5-cyclopentanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione

• ChemBase ID: 248625
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: C1(C(=O)OC(OC1=O)(C)C)C(=O)C1CCCC1
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1C(=O)C1CCCC1
• InChI: InChI=1S/C12H16O5/c1-12(2)16-10(14)8(11(15)17-12)9(13)7-5-3-4-6-7/h7-8H,3-6H2,1-2H3
• InChIKey: MIDXSBJOWHMRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopentanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 5-cyclopentanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione
• Synonyms: 5-cyclopentanecarbonyl-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• MDL Number: MFCD22200097
• PubChem SID: 164304535
• PubChem CID: 54073587

CALCULATED PROPERTIES

• Acid pKa: 3.595302
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.881256
• LogD (pH = 7.4): 0.48596293
• Log P: 2.1100805
• Molar Refractivity: 57.6746 cm^3
• Polarizability: 23.08941 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%