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

• ChemBase ID: 120424
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: C(=Cc1ccc(cc1)O)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1ccc(cc1)O)C(=O)OCC
• InChI: InChI=1S/C14H16O5/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9,15H,3-4H2,1-2H3
• InChIKey: UEOXKWFFLGYVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214777
• PubChem CID: 576572

CALCULATED PROPERTIES

• Acid pKa: 9.240892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8917563
• LogD (pH = 7.4): 2.8856528
• Log P: 2.8918347
• Molar Refractivity: 70.1505 cm^3
• Polarizability: 27.051605 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true