2,4,6-trimethyl-4-phenyl-1,3-dioxane

• ChemBase ID: 121635
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C1(OC(OC(C1)C)C)(c1ccccc1)C
• Canonical SMILES: CC1OC(C)OC(C1)(C)c1ccccc1
• InChI: InChI=1S/C13H18O2/c1-10-9-13(3,15-11(2)14-10)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: IEZPIUQRQRWIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-4-phenyl-1,3-dioxane
• IUPAC Traditional name: 2,4,6-trimethyl-4-phenyl-1,3-dioxane
• Synonyms: 2,4,6-trimethyl-4-phenyl-1,3-dioxane

Database IDs

• PubChem SID: 162215988
• PubChem CID: 107381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7870345
• LogD (pH = 7.4): 2.7870345
• Log P: 2.7870345
• Molar Refractivity: 59.944 cm^3
• Polarizability: 23.872108 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true