2-[(3-phenylprop-2-en-1-yl)oxy]acetic acid

• ChemBase ID: 239278
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C(=O)(O)COC/C=C/c1ccccc1
• Canonical SMILES: OC(=O)COC/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O3/c12-11(13)9-14-8-4-7-10-5-2-1-3-6-10/h1-7H,8-9H2,(H,12,13)
• InChIKey: ISPYUPRPMZCHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-phenylprop-2-en-1-yl)oxy]acetic acid
• IUPAC Traditional name: [(3-phenylprop-2-en-1-yl)oxy]acetic acid
• Synonyms: 2-[(3-phenylprop-2-en-1-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD11197678
• PubChem SID: 164295188
• PubChem CID: 15926572

CALCULATED PROPERTIES

• Acid pKa: 4.059562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48453373
• LogD (pH = 7.4): -1.1869951
• Log P: 1.9369215
• Molar Refractivity: 54.0283 cm^3
• Polarizability: 20.570414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.981

Product Information

• Purity: 95%