3-(4-methylphenyl)pent-2-enoic acid

• ChemBase ID: 278908
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=C(\c1ccc(cc1)C)/CC)/C(=O)O
• Canonical SMILES: CC/C(=C\C(=O)O)/c1ccc(cc1)C
• InChI: InChI=1S/C12H14O2/c1-3-10(8-12(13)14)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: RLCKVRQDOMHDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)pent-2-enoic acid
• IUPAC Traditional name: 3-(4-methylphenyl)pent-2-enoic acid
• Synonyms: 3-(4-methylphenyl)pent-2-enoic acid

Database IDs

• MDL Number: MFCD09889433
• PubChem SID: 164334818
• PubChem CID: 11435432

CALCULATED PROPERTIES

• Acid pKa: 4.9403486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7285554
• LogD (pH = 7.4): 0.96780497
• Log P: 3.393471
• Molar Refractivity: 56.9841 cm^3
• Polarizability: 21.640318 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 3.666

Product Information

• Purity: 95%