4-methoxy-2-(prop-2-en-1-yloxy)benzoic acid

• ChemBase ID: 247020
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1(c(cc(cc1)OC)OCC=C)C(=O)O
• Canonical SMILES: COc1cc(OCC=C)c(cc1)C(=O)O
• InChI: InChI=1S/C11H12O4/c1-3-6-15-10-7-8(14-2)4-5-9(10)11(12)13/h3-5,7H,1,6H2,2H3,(H,12,13)
• InChIKey: NAFITOVUIPDYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 4-methoxy-2-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 4-methoxy-2-(prop-2-en-1-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD14649103
• PubChem SID: 164302930
• PubChem CID: 21506878

CALCULATED PROPERTIES

• Acid pKa: 4.0089784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5458722
• LogD (pH = 7.4): -1.1071616
• Log P: 2.046736
• Molar Refractivity: 55.4033 cm^3
• Polarizability: 21.155518 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%