1,3-diethyl 5-hydroxybenzene-1,3-dicarboxylate

• ChemBase ID: 231282
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(C(=O)OCC)cc(C(=O)OCC)cc(c1)O
• Canonical SMILES: CCOC(=O)c1cc(O)cc(c1)C(=O)OCC
• InChI: InChI=1S/C12H14O5/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7,13H,3-4H2,1-2H3
• InChIKey: PUZBTHGPBGQFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 5-hydroxybenzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl 5-hydroxybenzene-1,3-dicarboxylate
• Synonyms: 5-Hydroxy-isophthalic acid diethyl ester

Database IDs

• CAS Number: 39630-68-7
• MDL Number: MFCD00183535
• PubChem SID: 164287192
• PubChem CID: 606456

CALCULATED PROPERTIES

• Acid pKa: 8.7356415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3899999
• LogD (pH = 7.4): 2.3708026
• Log P: 2.3902504
• Molar Refractivity: 61.5867 cm^3
• Polarizability: 23.51508 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%