11-(2-methylprop-2-enamido)undecanoic acid

• ChemBase ID: 41920
• Molecular Formular: C15H27NO3
• Molecular Mass: 269.37978
• Monoisotopic Mass: 269.19909373
• SMILES: C(=O)(C(=C)C)NCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCNC(=O)C(=C)C
• InChI: InChI=1S/C15H27NO3/c1-13(2)15(19)16-12-10-8-6-4-3-5-7-9-11-14(17)18/h1,3-12H2,2H3,(H,16,19)(H,17,18)
• InChIKey: YWRMFVZWFSDHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-methylprop-2-enamido)undecanoic acid
• IUPAC Traditional name: 11-(2-methylprop-2-enamido)undecanoic acid
• Synonyms: 11-(Methacryloylamino)undecanoic acid

Database IDs

• CAS Number: 59178-93-7
• MDL Number: MFCD03425798
• PubChem SID: 162046683
• PubChem CID: 2764185

CALCULATED PROPERTIES

• Acid pKa: 4.9525447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.804915
• LogD (pH = 7.4): 1.0459267
• Log P: 3.460869
• Molar Refractivity: 76.1134 cm^3
• Polarizability: 29.836948 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 74 °C; 73-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%