2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid

• ChemBase ID: 182186
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: C1(c2c(OC)cccc2)(CC(=O)O)CC(OCC1)(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CC(=O)O
• InChI: InChI=1S/C16H22O4/c1-15(2)11-16(8-9-20-15,10-14(17)18)12-6-4-5-7-13(12)19-3/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: PEYISLNVIWVSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid
• IUPAC Traditional name: [4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid

Database IDs

• PubChem SID: 164238096
• PubChem CID: 2870929

CALCULATED PROPERTIES

• Acid pKa: 4.444907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2692913
• LogD (pH = 7.4): -0.4933912
• Log P: 2.3595932
• Molar Refractivity: 76.0598 cm^3
• Polarizability: 29.899233 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds