(2E)-3-(8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 279762
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: O1c2c(CC(/C=C/C(=O)O)C1)cccc2OCC
• Canonical SMILES: CCOc1cccc2c1OCC(C2)/C=C/C(=O)O
• InChI: InChI=1S/C14H16O4/c1-2-17-12-5-3-4-11-8-10(6-7-13(15)16)9-18-14(11)12/h3-7,10H,2,8-9H2,1H3,(H,15,16)/b7-6+
• InChIKey: BJDYYBOLLJMITL-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(8-ethoxy-3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444870
• PubChem SID: 164335672
• PubChem CID: 16228305

CALCULATED PROPERTIES

• Acid pKa: 4.0388618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95865154
• LogD (pH = 7.4): -0.7054969
• Log P: 2.4308603
• Molar Refractivity: 68.0759 cm^3
• Polarizability: 25.89324 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%