(2E)-3-(7-propoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 279810
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: c12OCC(/C=C/C(=O)O)Cc1ccc(c2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)OCC(C2)/C=C/C(=O)O
• InChI: InChI=1S/C15H18O4/c1-2-7-18-13-5-4-12-8-11(3-6-15(16)17)10-19-14(12)9-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,16,17)/b6-3+
• InChIKey: KOEDZODNXOQJGD-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-propoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-propoxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(7-propoxy-3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444929
• PubChem SID: 164335720
• PubChem CID: 16228362

CALCULATED PROPERTIES

• Acid pKa: 4.052121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4938731
• LogD (pH = 7.4): -0.17503287
• Log P: 2.9533827
• Molar Refractivity: 72.5999 cm^3
• Polarizability: 27.727484 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%