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

• ChemBase ID: 154712
• Molecular Formular: C16H29NO4
• Molecular Mass: 299.40576
• Monoisotopic Mass: 299.20965841
• SMILES: CCCCCCCCCC(CC(=O)NC1CCOC1=O)O
• Canonical SMILES: CCCCCCCCCC(CC(=O)NC1CCOC1=O)O
• InChI: InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h13-14,18H,2-12H2,1H3,(H,17,19)
• InChIKey: RGTXFFYJJNWEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 182359-60-0
• MDL Number: MFCD16875424
• PubChem SID: 162248850
• PubChem CID: 11507677

CALCULATED PROPERTIES

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 12.446455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3884988
• LogD (pH = 7.4): 2.3884954
• Log P: 2.388499
• Molar Refractivity: 80.4094 cm^3
• Polarizability: 32.085682 Å^3
• Polar Surface Area: 75.63 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Compostion: carbon, 63.5-64.9%; nitrogen, 4.4-4.9%
• Empirical Formula (Hill Notation): C16H29NO4