(2E)-3-(7-propoxy-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 279773
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12OCC(=Cc1ccc(c2)OCCC)/C=C/C(=O)O
• Canonical SMILES: CCCOc1ccc2c(c1)OCC(=C2)/C=C/C(=O)O
• InChI: InChI=1S/C15H16O4/c1-2-7-18-13-5-4-12-8-11(3-6-15(16)17)10-19-14(12)9-13/h3-6,8-9H,2,7,10H2,1H3,(H,16,17)/b6-3+
• InChIKey: NQBVYQVHPLFUCK-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-propoxy-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-propoxy-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(7-propoxy-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444885
• PubChem SID: 164335683
• PubChem CID: 16228318

CALCULATED PROPERTIES

• Acid pKa: 3.9085798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1110303
• LogD (pH = 7.4): -0.5006805
• Log P: 2.708457
• Molar Refractivity: 73.3729 cm^3
• Polarizability: 27.630083 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.465

Product Information

• Purity: 95%