2-[(tert-butoxy)carbonyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 801001
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: C1(C(CCCC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H20O4/c1-12(2,3)16-11(15)9-7-5-4-6-8(9)10(13)14/h8-9H,4-7H2,1-3H3,(H,13,14)
• InChIKey: XUVJUIHIZBJBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)cyclohexane-1-carboxylic acid
• Synonyms: Cyclohexane-1,2-dicarboxylic acid mono-tert-butyl ester

Database IDs

• CAS Number: 886365-95-3

CALCULATED PROPERTIES

• Acid pKa: 4.5305777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3002638
• LogD (pH = 7.4): -0.47133788
• Log P: 2.3127546
• Molar Refractivity: 58.6605 cm^3
• Polarizability: 23.425636 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%