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

• ChemBase ID: 16476
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: C(C1CC(OCC1)(C)C)(Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(C1CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19)
• InChIKey: YKPUDDGWRMLKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-phenylbutanoic acid
• Synonyms: 3-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-phenyl-butyric acid

Database IDs

• MDL Number: MFCD01845201
• PubChem SID: 160979783
• PubChem CID: 3129808

CALCULATED PROPERTIES

• Acid pKa: 4.810833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6240032
• LogD (pH = 7.4): 0.85026175
• Log P: 3.3933737
• Molar Refractivity: 78.8721 cm^3
• Polarizability: 31.056414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds