2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]acetic acid

• ChemBase ID: 194482
• Molecular Formular: C17H24O4
• Molecular Mass: 292.37006
• Monoisotopic Mass: 292.16745925
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)C(C)C)CC(=O)O
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)O
• InChI: InChI=1S/C17H24O4/c1-12(2)15-10-17(8-9-21-15,11-16(18)19)13-6-4-5-7-14(13)20-3/h4-7,12,15H,8-11H2,1-3H3,(H,18,19)
• InChIKey: GONYBSKYFKDISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]acetic acid
• IUPAC Traditional name: [2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]acetic acid

Database IDs

• PubChem SID: 164250392
• PubChem CID: 2965341

CALCULATED PROPERTIES

• Acid pKa: 4.498705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9252266
• LogD (pH = 7.4): 0.15648328
• Log P: 2.9665117
• Molar Refractivity: 80.4172 cm^3
• Polarizability: 31.737476 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