2-(2,2-dimethyl-4-phenyloxan-4-yl)acetic acid

• ChemBase ID: 119153
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1(CC(=O)O)(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C15H20O3/c1-14(2)11-15(8-9-18-14,10-13(16)17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,16,17)
• InChIKey: VOWBSUAXGNNDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetic acid
• IUPAC Traditional name: (2,2-dimethyl-4-phenyloxan-4-yl)acetic acid
• Synonyms: 2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)acetic acid

Database IDs

• PubChem SID: 162107785
• PubChem CID: 2877764

CALCULATED PROPERTIES

• Acid pKa: 4.704748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.658268
• LogD (pH = 7.4): -0.119495444
• Log P: 2.5172644
• Molar Refractivity: 69.5966 cm^3
• Polarizability: 27.372952 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds