1-ethoxy-1-{[(2E)-3-methylpent-2-en-4-yn-1-yl]oxy}ethane

• ChemBase ID: 796480
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C#C/C(=C/COC(C)OCC)/C
• Canonical SMILES: CC(OCC)OC/C=C(/C#C)\C
• InChI: InChI=1S/C10H16O2/c1-5-9(3)7-8-12-10(4)11-6-2/h1,7,10H,6,8H2,2-4H3/b9-7+
• InChIKey: JTRZVLCJKKJLNN-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-1-{[(2E)-3-methylpent-2-en-4-yn-1-yl]oxy}ethane
• IUPAC Traditional name: 1-ethoxy-1-{[(2E)-3-methylpent-2-en-4-yn-1-yl]oxy}ethane
• Synonyms: (E)-5-(1-Ethoxyethoxy)-3-Methylpent-3-en-1-yne

Database IDs

• CAS Number: 63184-82-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7726758
• LogD (pH = 7.4): 1.7726758
• Log P: 1.7726758
• Molar Refractivity: 50.6372 cm^3
• Polarizability: 19.192179 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%