(4-butyl-5-oxooxolan-2-yl)methyl 4-(2-methylpropoxy)benzoate

• ChemBase ID: 200338
• Molecular Formular: C20H28O5
• Molecular Mass: 348.43332
• Monoisotopic Mass: 348.193674
• SMILES: C1(=O)OC(CC1CCCC)COC(=O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CCCCC1CC(OC1=O)COC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C20H28O5/c1-4-5-6-16-11-18(25-20(16)22)13-24-19(21)15-7-9-17(10-8-15)23-12-14(2)3/h7-10,14,16,18H,4-6,11-13H2,1-3H3
• InChIKey: OROXZXPYZYSMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butyl-5-oxooxolan-2-yl)methyl 4-(2-methylpropoxy)benzoate
• IUPAC Traditional name: (4-butyl-5-oxooxolan-2-yl)methyl 4-(2-methylpropoxy)benzoate

Database IDs

• PubChem SID: 164256248
• PubChem CID: 3738226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9778404
• LogD (pH = 7.4): 4.9778404
• Log P: 4.9778404
• Molar Refractivity: 94.6775 cm^3
• Polarizability: 37.566986 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds