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

• ChemBase ID: 289866
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: O=C(OCC)C(C(c1ccccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)CC)C(=O)OCC
• InChI: InChI=1S/C16H22O4/c1-4-13(12-10-8-7-9-11-12)14(15(17)19-5-2)16(18)20-6-3/h7-11,13-14H,4-6H2,1-3H3
• InChIKey: BBLKIFIEAWSZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(1-phenylpropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(1-phenylpropyl)propanedioate
• Synonyms: Diethyl 2-(1-phenylpropyl)malonate

Database IDs

• CAS Number: 37556-02-8
• PubChem SID: 180675397
• PubChem CID: 304579

CALCULATED PROPERTIES

• Acid pKa: 16.593376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5272334
• LogD (pH = 7.4): 3.5272334
• Log P: 3.5272334
• Molar Refractivity: 76.4433 cm^3
• Polarizability: 30.274504 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%