methyl 1-benzylcyclopentane-1-carboxylate

• ChemBase ID: 289966
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O=C(C1(Cc2ccccc2)CCCC1)OC
• Canonical SMILES: COC(=O)C1(CCCC1)Cc1ccccc1
• InChI: InChI=1S/C14H18O2/c1-16-13(15)14(9-5-6-10-14)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3
• InChIKey: YUUPPVGXEZCSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylcyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 1-benzylcyclopentane-1-carboxylate
• Synonyms: Methyl 1-benzylcyclopentanecarboxylate

Database IDs

• CAS Number: 784182-12-3
• PubChem SID: 180675497
• PubChem CID: 66570683

CALCULATED PROPERTIES

• Polarizability: 25.098513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.725869
• LogD (pH = 7.4): 3.725869
• Log P: 3.725869
• Molar Refractivity: 63.211 cm^3

PROPERTIES

Product Information

• Purity: 95+%