2-(N-methyloctadec-9-enamido)acetic acid

• ChemBase ID: 104457
• Molecular Formular: C21H39NO3
• Molecular Mass: 353.53926
• Monoisotopic Mass: 353.29299411
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CC(=O)O
• 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)
• InChIKey: DIOYAVUHUXAUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyloctadec-9-enamido)acetic acid
• IUPAC Traditional name: (N-methyloctadec-9-enamido)acetic acid
• Synonyms: N-Cis-Octadecenoyl Sarcosine; OLEOYLSARCOSINE; OLEOYL SARCOSINE

Database IDs

• CAS Number: 110-25-8
• EC Number: 203-749-3
• PubChem SID: 162091464
• PubChem CID: 5879967

CALCULATED PROPERTIES

• Acid pKa: 4.1243777
• 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

Physical Property

• Flash Point: 170°C
• Density: 0.95 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 05216486

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155994

1 ml = approx. 0.95 g