methyl 3-(cyclopentyloxy)-4-methoxybenzoate

• ChemBase ID: 74168
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O(C(=O)c1cc(c(cc1)OC)OC1CCCC1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC1CCCC1)OC
• InChI: InChI=1S/C14H18O4/c1-16-12-8-7-10(14(15)17-2)9-13(12)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3
• InChIKey: NLEJDVYGAWCKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclopentyloxy)-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-(cyclopentyloxy)-4-methoxybenzoate
• Synonyms: Methyl 3-cyclopentyloxy-4-methoxybenzoate

Database IDs

• MDL Number: MFCD00833413
• PubChem SID: 162039087
• PubChem CID: 2736853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.016082
• LogD (pH = 7.4): 3.016082
• Log P: 3.016082
• Molar Refractivity: 67.4229 cm^3
• Polarizability: 26.433186 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C

Safety Information

• Storage Warning: Irritant