(2E)-3-(6-ethoxy-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 279806
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12C=C(/C=C/C(=O)O)COc1ccc(c2)OCC
• Canonical SMILES: CCOc1cc2C=C(COc2cc1)/C=C/C(=O)O
• InChI: InChI=1S/C14H14O4/c1-2-17-12-4-5-13-11(8-12)7-10(9-18-13)3-6-14(15)16/h3-8H,2,9H2,1H3,(H,15,16)/b6-3+
• InChIKey: OZJYMYQERYLXII-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-ethoxy-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-ethoxy-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-ethoxy-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444924
• PubChem SID: 164335716
• PubChem CID: 16228358

CALCULATED PROPERTIES

• Acid pKa: 3.8789885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5599808
• LogD (pH = 7.4): -1.0383853
• Log P: 2.1859345
• Molar Refractivity: 68.8489 cm^3
• Polarizability: 25.79225 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%