N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide

• ChemBase ID: 110990
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: CC(C)(C)CC(C)(C)NC(=O)C=C
• Canonical SMILES: C=CC(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C11H21NO/c1-7-9(13)12-11(5,6)8-10(2,3)4/h7H,1,8H2,2-6H3,(H,12,13)
• InChIKey: YRDNVESFWXDNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
• IUPAC Traditional name: N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
• Synonyms: N-tert-OCTYLACRYLAMIDE

Database IDs

• CAS Number: 4223-03-4
• EC Number: 224-169-7
• PubChem SID: 162097075
• PubChem CID: 171970

CALCULATED PROPERTIES

• Acid pKa: 16.408382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5576847
• LogD (pH = 7.4): 2.5577962
• Log P: 2.5577977
• Molar Refractivity: 55.9646 cm^3
• Polarizability: 21.963903 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UC6485000

DETAILS

MP Biomedicals - 05217338

MP Biomedicals Rare Chemical collection