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

• ChemBase ID: 12924
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: c1(ccc(cc1)OC)C1(CC(=O)O)CCOC(C1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CC(=O)O
• InChI: InChI=1S/C16H22O4/c1-15(2)11-16(8-9-20-15,10-14(17)18)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: VCFYGZIBUZECAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid
• IUPAC Traditional name: [4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid
• Synonyms: [4-(4-Methoxy-phenyl)-2,2-dimethyl-tetrahydro-pyran-4-yl]-acetic acid

Database IDs

• CAS Number: 337486-10-9
• MDL Number: MFCD01544837
• PubChem SID: 160976231
• PubChem CID: 2870952

CALCULATED PROPERTIES

• Acid pKa: 4.4431033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2676395
• LogD (pH = 7.4): -0.4948126
• Log P: 2.3595932
• Molar Refractivity: 76.0598 cm^3
• Polarizability: 29.899044 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds