4-(4-ethoxy-3,5-dimethylphenyl)butanoic acid

• ChemBase ID: 31199
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: c1(c(cc(cc1C)CCCC(=O)O)C)OCC
• Canonical SMILES: CCOc1c(C)cc(cc1C)CCCC(=O)O
• InChI: InChI=1S/C14H20O3/c1-4-17-14-10(2)8-12(9-11(14)3)6-5-7-13(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
• InChIKey: YVRYSNLJPZUWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3,5-dimethylphenyl)butanoic acid
• IUPAC Traditional name: 4-(4-ethoxy-3,5-dimethylphenyl)butanoic acid
• Synonyms: 4-(4-Ethoxy-3,5-dimethyl-phenyl)-butyric acid

Database IDs

• MDL Number: MFCD06810428
• PubChem SID: 160994506
• PubChem CID: 25777494

CALCULATED PROPERTIES

• Acid pKa: 4.424213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6168249
• LogD (pH = 7.4): 0.8568916
• Log P: 3.726111
• Molar Refractivity: 67.8618 cm^3
• Polarizability: 26.091408 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false