2-[(9Z)-N-methyloctadec-9-enamido]acetic acid

• ChemBase ID: 287419
• Molecular Formular: C21H39NO3
• Molecular Mass: 353.53926
• Monoisotopic Mass: 353.29299411
• SMILES: O=C(O)CN(C)C(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C
• InChI: InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-
• InChIKey: DIOYAVUHUXAUPX-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9Z)-N-methyloctadec-9-enamido]acetic acid
• IUPAC Traditional name: [(9Z)-N-methyloctadec-9-enamido]acetic acid
• Synonyms: 2-(N-Methyloleamido)acetic acid

Database IDs

• CAS Number: 110-25-8
• MDL Number: MFCD03936142
• PubChem SID: 180672950
• PubChem CID: 6912870

CALCULATED PROPERTIES

• Acid pKa: 4.1243725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5116863
• LogD (pH = 7.4): 2.8187304
• Log P: 5.902191
• Molar Refractivity: 105.1024 cm^3
• Polarizability: 40.883236 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%