4-(4-butoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 79594
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(CCC(=O)c1ccc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H18O4/c1-2-3-10-18-12-6-4-11(5-7-12)13(15)8-9-14(16)17/h4-7H,2-3,8-10H2,1H3,(H,16,17)
• InChIKey: ONTSRRHNDXFIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-butoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-butoxyphenyl)-4-oxobutanoic acid

Database IDs

• CAS Number: 63471-88-5
• MDL Number: MFCD00100663
• PubChem SID: 162044357
• PubChem CID: 578559

CALCULATED PROPERTIES

• Acid pKa: 3.624317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65008944
• LogD (pH = 7.4): -0.81241465
• Log P: 2.5219839
• Molar Refractivity: 67.6909 cm^3
• Polarizability: 26.313171 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true