(2E)-4-oxo-4-[4-(pentyloxy)phenyl]but-2-enoic acid

• ChemBase ID: 231184
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C(=C\C(=O)O)/C(=O)c1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)/C=C/C(=O)O
• InChI: InChI=1S/C15H18O4/c1-2-3-4-11-19-13-7-5-12(6-8-13)14(16)9-10-15(17)18/h5-10H,2-4,11H2,1H3,(H,17,18)/b10-9+
• InChIKey: NWAKIEPNFWITGF-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4-oxo-4-[4-(pentyloxy)phenyl]but-2-enoic acid
• IUPAC Traditional name: (2E)-4-oxo-4-[4-(pentyloxy)phenyl]but-2-enoic acid
• Synonyms: 4-Oxo-4-(4-pentyloxy-phenyl)-but-2-enoic acid

Database IDs

• MDL Number: MFCD02668226
• PubChem SID: 164287094
• PubChem CID: 2432643

CALCULATED PROPERTIES

• Acid pKa: 2.9795415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8429358
• LogD (pH = 7.4): -0.15284933
• Log P: 3.3241212
• Molar Refractivity: 73.3619 cm^3
• Polarizability: 27.905119 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.945

Product Information

• Purity: 95%