3,4-dimethoxy-5-[(1E)-prop-1-en-1-yl]benzoic acid

• ChemBase ID: 251926
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)O)cc(c(c(c1)OC)OC)/C=C/C
• Canonical SMILES: C/C=C/c1cc(cc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h4-7H,1-3H3,(H,13,14)/b5-4+
• InChIKey: QJMYJBBBKJWVDQ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-5-[(1E)-prop-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 3,4-dimethoxy-5-[(1E)-prop-1-en-1-yl]benzoic acid
• Synonyms: 3,4-dimethoxy-5-[(1E)-prop-1-enyl]benzoic acid

Database IDs

• MDL Number: MFCD07843126
• PubChem SID: 164307836
• PubChem CID: 8934583

CALCULATED PROPERTIES

• Acid pKa: 4.093657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0190257
• LogD (pH = 7.4): -0.66409224
• Log P: 2.4388232
• Molar Refractivity: 61.6004 cm^3
• Polarizability: 23.06083 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%