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

• ChemBase ID: 175788
• Molecular Formular: C14H22O5
• Molecular Mass: 270.32148
• Monoisotopic Mass: 270.1467238
• SMILES: C(=O)(CCCCCCC)C1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: CCCCCCCC(=O)C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C14H22O5/c1-4-5-6-7-8-9-10(15)11-12(16)18-14(2,3)19-13(11)17/h11H,4-9H2,1-3H3
• InChIKey: UQMZDDUUYXBLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-octanoyl-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-octanoyl-1,3-dioxane-4,6-dione
• Synonyms: 2,2-dimethyl-5-(1-oxooctyl)-1,3-Dioxane-4,6-dione; 5-Octanoyl-2,2-dimethyl-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 103576-44-9
• PubChem SID: 164231698
• PubChem CID: 356703

CALCULATED PROPERTIES

• Acid pKa: 3.716758
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.212031
• LogD (pH = 7.4): 1.7430857
• Log P: 3.364526
• Molar Refractivity: 68.7053 cm^3
• Polarizability: 27.45139 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Red Oil