2-[(oxan-4-yloxy)methyl]benzoic acid

• ChemBase ID: 240326
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1c(COC2CCOCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1COC1CCOCC1
• InChI: InChI=1S/C13H16O4/c14-13(15)12-4-2-1-3-10(12)9-17-11-5-7-16-8-6-11/h1-4,11H,5-9H2,(H,14,15)
• InChIKey: UNKIPPGRAUVJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-4-yloxy)methyl]benzoic acid
• IUPAC Traditional name: 2-[(oxan-4-yloxy)methyl]benzoic acid
• Synonyms: 2-[(oxan-4-yloxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD13332088
• PubChem SID: 164296236
• PubChem CID: 55133350

CALCULATED PROPERTIES

• Acid pKa: 3.715391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31614548
• LogD (pH = 7.4): -1.8314155
• Log P: 1.4677916
• Molar Refractivity: 63.3568 cm^3
• Polarizability: 24.375723 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%