4-(4-acetylphenyl)pentanoic acid

• ChemBase ID: 181940
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(CCC(c1ccc(C(=O)C)cc1)C)O
• Canonical SMILES: OC(=O)CCC(c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C13H16O3/c1-9(3-8-13(15)16)11-4-6-12(7-5-11)10(2)14/h4-7,9H,3,8H2,1-2H3,(H,15,16)
• InChIKey: DGTNPYOULHICNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetylphenyl)pentanoic acid
• IUPAC Traditional name: 4-(4-acetylphenyl)pentanoic acid

Database IDs

• PubChem SID: 164237850
• PubChem CID: 2842940

CALCULATED PROPERTIES

• Acid pKa: 4.1405206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9696678
• LogD (pH = 7.4): -0.7282332
• Log P: 2.344798
• Molar Refractivity: 61.519 cm^3
• Polarizability: 23.779623 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds