5-(3,4-dimethylphenyl)pentanoic acid

• ChemBase ID: 797716
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(CCCCc1cc(c(cc1)C)C)O
• Canonical SMILES: OC(=O)CCCCc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H18O2/c1-10-7-8-12(9-11(10)2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15)
• InChIKey: NBIGLNVWUXLOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenyl)pentanoic acid
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)pentanoic acid
• Synonyms: 5-(3,4-Dimethyl-phenyl)-pentanoic acid

Database IDs

• CAS Number: 35872-49-2

CALCULATED PROPERTIES

• Acid pKa: 4.850664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2349212
• LogD (pH = 7.4): 1.4642197
• Log P: 3.9715428
• Molar Refractivity: 61.251 cm^3
• Polarizability: 23.496252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%