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

• ChemBase ID: 83354
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: O1C(c2ccccc2)OCC1COCC#C
• Canonical SMILES: C#CCOCC1COC(O1)c1ccccc1
• InChI: InChI=1S/C13H14O3/c1-2-8-14-9-12-10-15-13(16-12)11-6-4-3-5-7-11/h1,3-7,12-13H,8-10H2
• InChIKey: YHOZGENVBRZLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099313
• PubChem SID: 162070472
• PubChem CID: 2780152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1972747
• LogD (pH = 7.4): 2.1972747
• Log P: 2.1972747
• Molar Refractivity: 59.7311 cm^3
• Polarizability: 23.46079 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true