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

• ChemBase ID: 240604
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1cc(COC2CCOCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)COC1CCOCC1
• InChI: InChI=1S/C13H16O4/c14-13(15)11-3-1-2-10(8-11)9-17-12-4-6-16-7-5-12/h1-3,8,12H,4-7,9H2,(H,14,15)
• InChIKey: CVYRPZIMVUWYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-4-yloxy)methyl]benzoic acid
• IUPAC Traditional name: 3-[(oxan-4-yloxy)methyl]benzoic acid
• Synonyms: 3-[(oxan-4-yloxy)methyl]benzoic acid

Database IDs

• MDL Number: MFCD13332086
• PubChem SID: 164296514
• PubChem CID: 61286316

CALCULATED PROPERTIES

• Acid pKa: 4.0191245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.023337884
• LogD (pH = 7.4): -1.6802064
• Log P: 1.4677916
• Molar Refractivity: 63.3568 cm^3
• Polarizability: 24.375305 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%