4-formyl-2-methoxyphenyl cyclohexanecarboxylate

• ChemBase ID: 26137
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OC)C1CCCCC1
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)C1CCCCC1
• InChI: InChI=1S/C15H18O4/c1-18-14-9-11(10-16)7-8-13(14)19-15(17)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3
• InChIKey: YCEBTYIAJWTZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl cyclohexanecarboxylate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl cyclohexanecarboxylate
• Synonyms: 4-Formyl-2-methoxyphenyl cyclohexanecarboxylate

Database IDs

• MDL Number: MFCD03422486
• PubChem SID: 160989444
• PubChem CID: 4504529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.24884
• LogD (pH = 7.4): 3.24884
• Log P: 3.24884
• Molar Refractivity: 71.4398 cm^3
• Polarizability: 27.658327 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false