3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide

• ChemBase ID: 154685
• Molecular Formular: C18H33NO4
• Molecular Mass: 327.45892
• Monoisotopic Mass: 327.24095854
• SMILES: CCCCCCCCCCCC(CC(=O)NC1CCOC1=O)O
• Canonical SMILES: CCCCCCCCCCCC(CC(=O)NC1CCOC1=O)O
• InChI: InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h15-16,20H,2-14H2,1H3,(H,19,21)
• InChIKey: IKQUESGRCDRZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide
• IUPAC Traditional name: 3-hydroxy-N-(2-oxooxolan-3-yl)tetradecanamide
• Synonyms: 3-Hydroxy-N-(tetrahydro-2-oxo-3-furanyl)tetradecanamide; N-(3-Hydroxytetradecanoyl)-DL-homoserine lactone

Database IDs

• CAS Number: 172670-99-4
• MDL Number: MFCD16875425
• PubChem SID: 162248823
• PubChem CID: 11681427

CALCULATED PROPERTIES

• Acid pKa: 12.446455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2776363
• LogD (pH = 7.4): 3.2776327
• Log P: 3.2776363
• Molar Refractivity: 89.6114 cm^3
• Polarizability: 35.75851 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: -20°C

Product Information

• Purity: ≥96% (HPLC)
• Compostion: carbon, 64.7-67.3%; nitrogen, 4.0-4.5%
• Empirical Formula (Hill Notation): C18H33NO4