4-[4-(propan-2-yl)phenyl]but-3-enoic acid

• ChemBase ID: 244924
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=O)(O)C/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)/C=C/CC(=O)O)C
• InChI: InChI=1S/C13H16O2/c1-10(2)12-8-6-11(7-9-12)4-3-5-13(14)15/h3-4,6-10H,5H2,1-2H3,(H,14,15)
• InChIKey: UJHYPDJJRIGEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)phenyl]but-3-enoic acid
• IUPAC Traditional name: 4-(4-isopropylphenyl)but-3-enoic acid
• Synonyms: 4-[4-(propan-2-yl)phenyl]but-3-enoic acid

Database IDs

• MDL Number: MFCD18324914
• PubChem SID: 164300834
• PubChem CID: 71685903

CALCULATED PROPERTIES

• Acid pKa: 4.350862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2888231
• LogD (pH = 7.4): 0.5405323
• Log P: 3.465919
• Molar Refractivity: 61.875 cm^3
• Polarizability: 23.485203 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%