2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane

• ChemBase ID: 83355
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O1C(OCC1COCC=C)(C)C
• Canonical SMILES: C=CCOCC1COC(O1)(C)C
• InChI: InChI=1S/C9H16O3/c1-4-5-10-6-8-7-11-9(2,3)12-8/h4,8H,1,5-7H2,2-3H3
• InChIKey: KDHJNSAZMYPQKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane
• IUPAC Traditional name: 2,2-dimethyl-4-[(prop-2-en-1-yloxy)methyl]-1,3-dioxolane
• Synonyms: 4-[(allyloxy)methyl]-2,2-dimethyl-1,3-dioxolane

Database IDs

• MDL Number: MFCD00099314
• PubChem SID: 162070473
• PubChem CID: 2780154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2377869
• LogD (pH = 7.4): 1.2377869
• Log P: 1.2377869
• Molar Refractivity: 46.637 cm^3
• Polarizability: 18.424377 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true