1,3-diethyl 2-(3-methylphenyl)propanedioate

• ChemBase ID: 277741
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(c1cc(ccc1)C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)C)C(=O)OCC
• InChI: InChI=1S/C14H18O4/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3
• InChIKey: FFYIODITVDPTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-methylphenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-methylphenyl)propanedioate
• Synonyms: 1,3-diethyl 2-(3-methylphenyl)propanedioate

Database IDs

• MDL Number: MFCD17338841
• PubChem SID: 164333651
• PubChem CID: 14041698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8644984
• LogD (pH = 7.4): 2.8644981
• Log P: 2.8644984
• Molar Refractivity: 67.7339 cm^3
• Polarizability: 26.519495 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.621309

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%