2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane

• ChemBase ID: 83356
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: O1C(c2ccccc2)(OCC1COCC#C)C
• Canonical SMILES: C#CCOCC1COC(O1)(C)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-3-9-15-10-13-11-16-14(2,17-13)12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3
• InChIKey: ODLOKNAJMFKLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane
• IUPAC Traditional name: 2-methyl-2-phenyl-4-[(prop-2-yn-1-yloxy)methyl]-1,3-dioxolane
• Synonyms: 2-methyl-2-phenyl-4-[(prop-2-ynyloxy)methyl]-1,3-dioxolane

Database IDs

• MDL Number: MFCD00099315
• PubChem SID: 162070474
• PubChem CID: 2780156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4453375
• LogD (pH = 7.4): 2.4453375
• Log P: 2.4453375
• Molar Refractivity: 64.7529 cm^3
• Polarizability: 25.300285 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true