3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 189330
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: C(c1c(OC)cccc1)(C1CC(OCC1)(C)C)CC(=O)O
• Canonical SMILES: COc1ccccc1C(C1CCOC(C1)(C)C)CC(=O)O
• InChI: InChI=1S/C17H24O4/c1-17(2)11-12(8-9-21-17)14(10-16(18)19)13-6-4-5-7-15(13)20-3/h4-7,12,14H,8-11H2,1-3H3,(H,18,19)
• InChIKey: WVCWTUCRSUOTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propanoic acid

Database IDs

• PubChem SID: 164245240
• PubChem CID: 2877792

CALCULATED PROPERTIES

• Acid pKa: 4.5065055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7569134
• LogD (pH = 7.4): -0.012579442
• Log P: 2.7911336
• Molar Refractivity: 80.7343 cm^3
• Polarizability: 31.737913 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds