3-ethoxy-4-(prop-2-en-1-yloxy)benzoic acid

• ChemBase ID: 312095
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(c1cc(c(cc1)OCC=C)OCC)O
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h3,5-6,8H,1,4,7H2,2H3,(H,13,14)
• InChIKey: USOHOISHCRXTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(prop-2-en-1-yloxy)benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-(prop-2-en-1-yloxy)benzoic acid
• Synonyms: 4-(allyloxy)-3-ethoxybenzoic acid

Database IDs

• CAS Number: 831198-97-1
• MDL Number: MFCD06626107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0211453
• LogD (pH = 7.4): -0.6744366
• Log P: 2.403544
• Molar Refractivity: 60.1519 cm^3
• Polarizability: 22.988579 Å^3
• Polar Surface Area: 55.76 Å^2