4-(4-ethoxy-3-methylphenyl)-4-oxobutanoic acid

• ChemBase ID: 17795
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1(C(=O)CCC(=O)O)cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)O
• InChI: InChI=1S/C13H16O4/c1-3-17-12-6-4-10(8-9(12)2)11(14)5-7-13(15)16/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: DSOGEBHLBXPYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Ethoxy-3-methyl-phenyl)-4-oxo-butyric acid; 4-(4-ethoxy-3-methylphenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 150435-98-6
• MDL Number: MFCD07398080
• PubChem SID: 160981102
• PubChem CID: 6494647

CALCULATED PROPERTIES

• Acid pKa: 3.7898417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35630664
• LogD (pH = 7.4): -1.198704
• Log P: 2.068314
• Molar Refractivity: 63.6071 cm^3
• Polarizability: 24.404203 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false