methyl 5-(3-methoxyphenyl)-3-oxopentanoate

• ChemBase ID: 62157
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)OC)C(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COC(=O)CC(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C13H16O4/c1-16-12-5-3-4-10(8-12)6-7-11(14)9-13(15)17-2/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: NJVCJQGFWXEZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-methoxyphenyl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-methoxyphenyl)-3-oxopentanoate
• Synonyms: 5-(3-Methoxy-phenyl)-3-oxo-pentanoi cacid methyl ester

Database IDs

• MDL Number: MFCD15143180
• PubChem SID: 162027896
• PubChem CID: 13696037

CALCULATED PROPERTIES

• Acid pKa: 10.800545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4989707
• LogD (pH = 7.4): 2.4988003
• Log P: 2.2656395
• Molar Refractivity: 63.0941 cm^3
• Polarizability: 24.745264 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