2-(4-pentylphenyl)acetic acid

• ChemBase ID: 78541
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: O=C(Cc1ccc(cc1)CCCCC)O
• Canonical SMILES: CCCCCc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C13H18O2/c1-2-3-4-5-11-6-8-12(9-7-11)10-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
• InChIKey: YAAVVJAWWNQMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-pentylphenyl)acetic acid
• IUPAC Traditional name: benzeneacetic acid, 4-pentyl-
• Synonyms: 4-n-Pentylphenylacetic acid; 4-(Pent-1-yl)phenylacetic acid

Database IDs

• CAS Number: 14377-21-0
• MDL Number: MFCD00605331
• PubChem SID: 162043304
• PubChem CID: 2840098

CALCULATED PROPERTIES

• Acid pKa: 4.599207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9515085
• LogD (pH = 7.4): 1.1755799
• Log P: 3.9026902
• Molar Refractivity: 60.8108 cm^3
• Polarizability: 23.648733 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant