2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane

• ChemBase ID: 119337
• Molecular Formular: C17H20O
• Molecular Mass: 240.3401
• Monoisotopic Mass: 240.15141526
• SMILES: C1(OC(C#C)(CCC1C(=C)C)C)c1ccccc1
• Canonical SMILES: C#CC1(C)CCC(C(O1)c1ccccc1)C(=C)C
• InChI: InChI=1S/C17H20O/c1-5-17(4)12-11-15(13(2)3)16(18-17)14-9-7-6-8-10-14/h1,6-10,15-16H,2,11-12H2,3-4H3
• InChIKey: KMULJELYGAFWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane
• IUPAC Traditional name: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)oxane
• Synonyms: 2-ethynyl-2-methyl-6-phenyl-5-(prop-1-en-2-yl)tetrahydro-2H-pyran

Database IDs

• PubChem SID: 162107528
• PubChem CID: 3098025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.076497
• LogD (pH = 7.4): 4.076497
• Log P: 4.076497
• Molar Refractivity: 74.7246 cm^3
• Polarizability: 29.253408 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds