methyl 2-(4-cyanobutoxy)benzoate

• ChemBase ID: 84553
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N#CCCCCOc1ccccc1C(=O)OC
• Canonical SMILES: N#CCCCCOc1ccccc1C(=O)OC
• InChI: InChI=1S/C13H15NO3/c1-16-13(15)11-7-3-4-8-12(11)17-10-6-2-5-9-14/h3-4,7-8H,2,5-6,10H2,1H3
• InChIKey: XESIOEFGGXZWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-cyanobutoxy)benzoate
• IUPAC Traditional name: methyl 2-(4-cyanobutoxy)benzoate
• Synonyms: methyl 2-(4-cyanobutoxy)benzoate

Database IDs

• MDL Number: MFCD00101555
• PubChem SID: 162071669
• PubChem CID: 2782203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3252263
• LogD (pH = 7.4): 2.3252263
• Log P: 2.3252263
• Molar Refractivity: 63.6658 cm^3
• Polarizability: 24.486065 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true