3,4-dimethoxy-5-(prop-2-en-1-yl)benzoic acid

• ChemBase ID: 251996
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)O)cc(c(c(c1)CC=C)OC)OC
• Canonical SMILES: C=CCc1cc(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/h4,6-7H,1,5H2,2-3H3,(H,13,14)
• InChIKey: OOIOZZQYJBKCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-5-(prop-2-en-1-yl)benzoic acid
• IUPAC Traditional name: 3,4-dimethoxy-5-(prop-2-en-1-yl)benzoic acid
• Synonyms: 3-allyl-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD07847624
• PubChem SID: 164307906
• PubChem CID: 9102186

CALCULATED PROPERTIES

• Acid pKa: 4.1105757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0104033
• LogD (pH = 7.4): -0.6782043
• Log P: 2.414057
• Molar Refractivity: 60.5279 cm^3
• Polarizability: 22.986095 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%