3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid

• ChemBase ID: 10928
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1OC(CC(C1)C(CC(=O)O)c1ccccc1)(C)C
• Canonical SMILES: OC(=O)CC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H22O3/c1-16(2)11-13(8-9-19-16)14(10-15(17)18)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,18)
• InChIKey: BJEUBLWZXDCPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
• Synonyms: 3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropanoic acid; 3-(2,2-Dimethyltetrahydropyran-4-yl)-3-phenyl-propionic acid

Database IDs

• CAS Number: 331430-39-8
• MDL Number: MFCD00694492
• PubChem SID: 160974235
• PubChem CID: 649009

CALCULATED PROPERTIES

• Acid pKa: 4.75971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1366582
• LogD (pH = 7.4): 0.36024225
• Log P: 2.948805
• Molar Refractivity: 74.2711 cm^3
• Polarizability: 29.214312 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds