(2E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 279858
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(/C=C/c1cc(c(cc1)O)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1O
• InChI: InChI=1S/C11H12O4/c1-2-15-10-7-8(3-5-9(10)12)4-6-11(13)14/h3-7,12H,2H2,1H3,(H,13,14)/b6-4+
• InChIKey: ZWHTWBSYWXSZCD-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-ethoxy-4-hydroxyphenyl)acrylic acid

Database IDs

• CAS Number: 16555-66-1
• MDL Number: MFCD00045901
• PubChem SID: 164335768
• PubChem CID: 7005005

CALCULATED PROPERTIES

• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8823822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4089626
• LogD (pH = 7.4): -1.1921064
• Log P: 2.0316577
• Molar Refractivity: 56.2526 cm^3
• Polarizability: 21.18172 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%