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

• ChemBase ID: 279724
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=C\C(=O)O)/c1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)/C=C/C(=O)O
• InChI: InChI=1S/C11H12O4/c1-2-15-9-5-3-4-8(11(9)14)6-7-10(12)13/h3-7,14H,2H2,1H3,(H,12,13)/b7-6+
• InChIKey: OOGRBIGZYJCACP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03002794
• PubChem SID: 164335634
• PubChem CID: 13305870

CALCULATED PROPERTIES

• Acid pKa: 3.9091148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43472752
• LogD (pH = 7.4): -1.1787528
• Log P: 2.0316577
• Molar Refractivity: 56.2526 cm^3
• Polarizability: 21.18388 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%