(2E)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 120078
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1)OC)OC(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OC(C)C
• InChI: InChI=1S/C13H16O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4-9H,1-3H3,(H,14,15)/b7-5+
• InChIKey: HCIFIHNJOLFAAX-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-isopropoxy-3-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(4-isopropoxy-3-methoxyphenyl)acrylic acid; (E)-3-(4-isopropoxy-3-methoxyphenyl)acrylic acid

Database IDs

• CAS Number: 32022-22-3
• MDL Number: MFCD02256139
• PubChem SID: 162214431
• PubChem CID: 733085

CALCULATED PROPERTIES

• Acid pKa: 3.6572986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75407386
• LogD (pH = 7.4): -0.7280488
• Log P: 2.5941267
• Molar Refractivity: 65.1537 cm^3
• Polarizability: 24.921692 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds