methyl 5-(4-methoxyphenyl)-5-oxopentanoate

• ChemBase ID: 50687
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(OC)CCCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H16O4/c1-16-11-8-6-10(7-9-11)12(14)4-3-5-13(15)17-2/h6-9H,3-5H2,1-2H3
• InChIKey: FZIZKCLZDZFXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-methoxyphenyl)-5-oxopentanoate
• IUPAC Traditional name: methyl 5-(4-methoxyphenyl)-5-oxopentanoate
• Synonyms: Methyl 5-(4-methoxyphenyl)-5-oxopentanoate

Database IDs

• CAS Number: 1847-68-3
• MDL Number: MFCD00229176
• PubChem SID: 162055450
• PubChem CID: 3276138

CALCULATED PROPERTIES

• Acid pKa: 16.143513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7885475
• LogD (pH = 7.4): 1.7885475
• Log P: 1.7885475
• Molar Refractivity: 63.1874 cm^3
• Polarizability: 24.725649 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%