2-ethoxy-4-formylphenyl cyclohexanecarboxylate

• ChemBase ID: 25894
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OCC)C1CCCCC1
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)C1CCCCC1
• InChI: InChI=1S/C16H20O4/c1-2-19-15-10-12(11-17)8-9-14(15)20-16(18)13-6-4-3-5-7-13/h8-11,13H,2-7H2,1H3
• InChIKey: CZHYHHCVVUOCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl cyclohexanecarboxylate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl cyclohexanecarboxylate
• Synonyms: 2-Ethoxy-4-formylphenyl cyclohexanecarboxylate

Database IDs

• MDL Number: MFCD01445320
• PubChem SID: 160989201
• PubChem CID: 722793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.605648
• LogD (pH = 7.4): 3.605648
• Log P: 3.605648
• Molar Refractivity: 76.1884 cm^3
• Polarizability: 29.495398 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false