1-tert-butyl 2-ethyl 5-oxoazocane-1,2-dicarboxylate

• ChemBase ID: 238269
• Molecular Formular: C15H25NO5
• Molecular Mass: 299.3627
• Monoisotopic Mass: 299.17327291
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)OCC)CCC(=O)CCC1
• Canonical SMILES: CCOC(=O)C1CCC(=O)CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H25NO5/c1-5-20-13(18)12-9-8-11(17)7-6-10-16(12)14(19)21-15(2,3)4/h12H,5-10H2,1-4H3
• InChIKey: UYJGKPPIYMNWKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl 5-oxoazocane-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl 5-oxoazocane-1,2-dicarboxylate
• Synonyms: 1-tert-butyl 2-ethyl 5-oxoazocane-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD22391982
• PubChem SID: 164294179
• PubChem CID: 71756131

CALCULATED PROPERTIES

• Acid pKa: 18.541708
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8432419
• LogD (pH = 7.4): 1.8432419
• Log P: 1.8432419
• Molar Refractivity: 77.0215 cm^3
• Polarizability: 30.437336 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%