7-(4-methoxyphenyl)-4,7-dioxoheptanoic acid

• ChemBase ID: 13118
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: c1c(ccc(c1)C(=O)CCC(=O)CCC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)CCC(=O)O
• InChI: InChI=1S/C14H16O5/c1-19-12-6-2-10(3-7-12)13(16)8-4-11(15)5-9-14(17)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: URIXTVZXAZEZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-4,7-dioxoheptanoic acid
• IUPAC Traditional name: 7-(4-methoxyphenyl)-4,7-dioxoheptanoic acid
• Synonyms: 7-(4-Methoxyphenyl)-4,7-dioxo-heptanoic acid; 7-(4-Methoxy-phenyl)-4,7-dioxo-heptanoic acid

Database IDs

• CAS Number: 24090-40-2
• MDL Number: MFCD02257796
• PubChem SID: 160976425
• PubChem CID: 2064028

CALCULATED PROPERTIES

• Acid pKa: 3.8425272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.30856007
• LogD (pH = 7.4): -1.8897618
• Log P: 1.352573
• Molar Refractivity: 68.2617 cm^3
• Polarizability: 26.425446 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false