3-(tert-butoxy)-1-(ethoxycarbonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 811804
• Molecular Formular: C13H22O5
• Molecular Mass: 258.31078
• Monoisotopic Mass: 258.1467238
• SMILES: C1(CC(CC1)OC(C)(C)C)(C(=O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCC(C1)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H22O5/c1-5-17-11(16)13(10(14)15)7-6-9(8-13)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,14,15)
• InChIKey: CGDLDRXOEPMHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)-1-(ethoxycarbonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxy)-1-(ethoxycarbonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(ETHOXYCARBONYL)-3-TERT-BUTOXYCYCLOPENTANECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.255432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73999304
• LogD (pH = 7.4): -0.9886209
• Log P: 2.0063643
• Molar Refractivity: 65.2071 cm^3
• Polarizability: 25.989304 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%