4-(4-methoxyphenoxy)oxane-4-carboxylic acid

• ChemBase ID: 120887
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: C1(C(=O)O)(Oc2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)OC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C13H16O5/c1-16-10-2-4-11(5-3-10)18-13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: LQUBDKNCWTXVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(4-methoxyphenoxy)oxane-4-carboxylic acid
• Synonyms: 4-(4-methoxyphenoxy)tetrahydro-2H-pyran-4-carboxylic acid

Database IDs

• PubChem SID: 162215240
• PubChem CID: 56828536

CALCULATED PROPERTIES

• Acid pKa: 3.464882
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7001903
• LogD (pH = 7.4): -2.0603592
• Log P: 1.3252199
• Molar Refractivity: 63.5843 cm^3
• Polarizability: 25.105194 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds