cyclododecylideneamino cyclohexanecarboxylate

• ChemBase ID: 79707
• Molecular Formular: C19H33NO2
• Molecular Mass: 307.47082
• Monoisotopic Mass: 307.2511293
• SMILES: N(=C1CCCCCCCCCCC1)OC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)ON=C1CCCCCCCCCCC1
• InChI: InChI=1S/C19H33NO2/c21-19(17-13-9-8-10-14-17)22-20-18-15-11-6-4-2-1-3-5-7-12-16-18/h17H,1-16H2
• InChIKey: YZQRUQWFYLCQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00203344
• PubChem SID: 162044470
• PubChem CID: 2775343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4212413
• LogD (pH = 7.4): 6.4214783
• Log P: 6.421481
• Molar Refractivity: 90.0288 cm^3
• Polarizability: 35.758877 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false