methyl 4-butanamido-3-methylbenzoate

• ChemBase ID: 796603
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(C(=O)OC)cc(c(cc1)NC(=O)CCC)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1C)C(=O)OC
• InChI: InChI=1S/C13H17NO3/c1-4-5-12(15)14-11-7-6-10(8-9(11)2)13(16)17-3/h6-8H,4-5H2,1-3H3,(H,14,15)
• InChIKey: RZMQQYDXKPDLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-butanamido-3-methylbenzoate
• IUPAC Traditional name: methyl 4-butanamido-3-methylbenzoate
• Synonyms: Methyl 4-butyraMido-3-Methylbenzoate

Database IDs

• CAS Number: 301533-59-5

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.512512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8729591
• LogD (pH = 7.4): 2.8729587
• Log P: 2.8729591
• Molar Refractivity: 67.2154 cm^3
• Polarizability: 25.08075 Å^3
• Polar Surface Area: 55.4 Å^2

PROPERTIES

Product Information

• Purity: 98%