4-decyl-1,3-oxazolidin-2-one

• ChemBase ID: 88494
• Molecular Formular: C13H25NO2
• Molecular Mass: 227.3431
• Monoisotopic Mass: 227.18852905
• SMILES: N1C(=O)OCC1CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC1COC(=O)N1
• InChI: InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-12-11-16-13(15)14-12/h12H,2-11H2,1H3,(H,14,15)
• InChIKey: IUWVYVOQTFVXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-decyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-decyl-1,3-oxazolidin-2-one
• Synonyms: 4-(Dec-1-yl)-2-oxo-1,3-oxazolidine; 4-(Dec-1-yl)-1,3-oxazolidin-2-one

Database IDs

• CAS Number: 7693-82-5
• PubChem SID: 162075440
• PubChem CID: 10220190

CALCULATED PROPERTIES

• Acid pKa: 13.384887
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.136801
• LogD (pH = 7.4): 4.1368003
• Log P: 4.136801
• Molar Refractivity: 64.768 cm^3
• Polarizability: 25.84365 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31.5-32.5°C

Safety Information

• Storage Warning: Harmful/Irritant