1-[2-(2,5-dimethylhex-4-en-2-yl)-1,3-oxazolidin-3-yl]ethan-1-one

• ChemBase ID: 183283
• Molecular Formular: C13H23NO2
• Molecular Mass: 225.32722
• Monoisotopic Mass: 225.17287898
• SMILES: N1(C(C(CC=C(C)C)(C)C)OCC1)C(=O)C
• Canonical SMILES: CC(=CCC(C1OCCN1C(=O)C)(C)C)C
• InChI: InChI=1S/C13H23NO2/c1-10(2)6-7-13(4,5)12-14(11(3)15)8-9-16-12/h6,12H,7-9H2,1-5H3
• InChIKey: HJGQZOKFMCPBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,5-dimethylhex-4-en-2-yl)-1,3-oxazolidin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(2,5-dimethylhex-4-en-2-yl)-1,3-oxazolidin-3-yl]ethanone

Database IDs

• PubChem SID: 164239193
• PubChem CID: 3738723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3618908
• LogD (pH = 7.4): 2.361891
• Log P: 2.361891
• Molar Refractivity: 65.4153 cm^3
• Polarizability: 25.601986 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds