4-formylphenyl cyclohexanecarboxylate

• ChemBase ID: 26126
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: C(=O)(Oc1ccc(C=O)cc1)C1CCCCC1
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)C1CCCCC1
• InChI: InChI=1S/C14H16O3/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h6-10,12H,1-5H2
• InChIKey: CKBRDGXEMCBCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylphenyl cyclohexanecarboxylate
• IUPAC Traditional name: 4-formylphenyl cyclohexanecarboxylate
• Synonyms: 4-Formylphenyl cyclohexanecarboxylate

Database IDs

• MDL Number: MFCD00436577
• PubChem SID: 160989433
• PubChem CID: 557956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4065113
• LogD (pH = 7.4): 3.4065113
• Log P: 3.4065113
• Molar Refractivity: 64.9766 cm^3
• Polarizability: 25.126783 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false