1,3-diethyl cyclohexane-1,3-dicarboxylate

• ChemBase ID: 283149
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: C(=O)(C1CC(C(=O)OCC)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1CCCC(C1)C(=O)OCC
• InChI: InChI=1S/C12H20O4/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h9-10H,3-8H2,1-2H3
• InChIKey: MAQGUOIUBYAVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl cyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-diethyl cyclohexane-1,3-dicarboxylate
• Synonyms: 1,3-diethyl cyclohexane-1,3-dicarboxylate

Database IDs

• MDL Number: MFCD12973836
• PubChem SID: 180668680
• PubChem CID: 143870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.118305
• LogD (pH = 7.4): 2.118305
• Log P: 2.118305
• Molar Refractivity: 59.1212 cm^3
• Polarizability: 23.66967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%