4-benzyl-2,2-dimethyloxane-4-carboxylic acid

• ChemBase ID: 182437
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1(C(=O)O)(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H20O3/c1-14(2)11-15(13(16)17,8-9-18-14)10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)
• InChIKey: KLYLQAGPUFFWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2,2-dimethyloxane-4-carboxylic acid
• IUPAC Traditional name: 4-benzyl-2,2-dimethyloxane-4-carboxylic acid

Database IDs

• PubChem SID: 164238347
• PubChem CID: 4610150

CALCULATED PROPERTIES

• Acid pKa: 4.62267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0987442
• LogD (pH = 7.4): 0.32190418
• Log P: 3.0291986
• Molar Refractivity: 69.6484 cm^3
• Polarizability: 27.37385 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds