ethyl 2-(azocan-1-yl)-2-oxoacetate

• ChemBase ID: 59110
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N1CCCCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C11H19NO3/c1-2-15-11(14)10(13)12-8-6-4-3-5-7-9-12/h2-9H2,1H3
• InChIKey: YDOFWJGTLKLXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(azocan-1-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(azocan-1-yl)-2-oxoacetate
• Synonyms: Ethyl azocan-1-yl(oxo)acetate

Database IDs

• MDL Number: MFCD12765934
• PubChem SID: 162063873
• PubChem CID: 51342164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8521968
• LogD (pH = 7.4): 1.8521968
• Log P: 1.8521968
• Molar Refractivity: 56.9159 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false