(2E)-3-(6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 279890
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c12c(OCC(/C=C/C(=O)O)C2)ccc(c1)OCC
• Canonical SMILES: CCOc1cc2CC(COc2cc1)/C=C/C(=O)O
• InChI: InChI=1S/C14H16O4/c1-2-17-12-4-5-13-11(8-12)7-10(9-18-13)3-6-14(15)16/h3-6,8,10H,2,7,9H2,1H3,(H,15,16)/b6-3+
• InChIKey: PIXSCANZRWFARH-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08445036
• PubChem SID: 164335800
• PubChem CID: 16228458

CALCULATED PROPERTIES

• Acid pKa: 4.0127115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93357867
• LogD (pH = 7.4): -0.72087336
• Log P: 2.4308603
• Molar Refractivity: 68.0759 cm^3
• Polarizability: 25.890888 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.87

Product Information

• Purity: 95%