1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate

• ChemBase ID: 43033
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C(=Cc1ccc(cc1)C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)C)C(=O)OCC
• InChI: InChI=1S/C15H18O4/c1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3
• InChIKey: UEKBMHTZKUMANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate
• Synonyms: Diethyl 2-[(4-methylphenyl)methylene]malonate

Database IDs

• CAS Number: 14111-33-2
• MDL Number: MFCD00524854
• PubChem SID: 162047796
• PubChem CID: 641322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7088215
• LogD (pH = 7.4): 3.7088215
• Log P: 3.7088215
• Molar Refractivity: 73.2108 cm^3
• Polarizability: 28.185743 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%