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

• ChemBase ID: 35468
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1)OCC)OC(C)C
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OC(C)C
• InChI: InChI=1S/C14H18O4/c1-4-17-13-9-11(6-8-14(15)16)5-7-12(13)18-10(2)3/h5-10H,4H2,1-3H3,(H,15,16)/b8-6+
• InChIKey: FFPWDFCCBUVIIX-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-ethoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-ethoxy-4-isopropoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-Ethoxy-4-isopropoxyphenyl)acrylic acid

Database IDs

• MDL Number: MFCD02256210
• PubChem SID: 160998775
• PubChem CID: 19617860

CALCULATED PROPERTIES

• Acid pKa: 3.758582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2087284
• LogD (pH = 7.4): -0.32997993
• Log P: 2.9509346
• Molar Refractivity: 69.9023 cm^3
• Polarizability: 26.75896 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false