cyclododecylideneamino cyclobutanecarboxylate

• ChemBase ID: 79773
• Molecular Formular: C17H29NO2
• Molecular Mass: 279.41766
• Monoisotopic Mass: 279.21982917
• SMILES: N(=C1CCCCCCCCCCC1)OC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)ON=C1CCCCCCCCCCC1
• InChI: InChI=1S/C17H29NO2/c19-17(15-11-10-12-15)20-18-16-13-8-6-4-2-1-3-5-7-9-14-16/h15H,1-14H2
• InChIKey: RJQRWFPKJVEWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclododecylideneamino cyclobutanecarboxylate
• IUPAC Traditional name: cyclododecylideneamino cyclobutanecarboxylate
• Synonyms: 1-{[(cyclobutylcarbonyl)oxy]imino}cyclododecane

Database IDs

• MDL Number: MFCD00204153
• PubChem SID: 162044536
• PubChem CID: 2775459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5321336
• LogD (pH = 7.4): 5.532341
• Log P: 5.532344
• Molar Refractivity: 80.8268 cm^3
• Polarizability: 32.073235 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false