4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane

• ChemBase ID: 120620
• Molecular Formular: C9H17ClO2
• Molecular Mass: 192.68308
• Monoisotopic Mass: 192.09170746
• SMILES: C1(OC(CO1)CCl)(CC(C)C)C
• Canonical SMILES: ClCC1COC(O1)(C)CC(C)C
• InChI: InChI=1S/C9H17ClO2/c1-7(2)4-9(3)11-6-8(5-10)12-9/h7-8H,4-6H2,1-3H3
• InChIKey: QNIIELOLZIKGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
• IUPAC Traditional name: 4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
• Synonyms: 4-(chloromethyl)-2-isobutyl-2-methyl-1,3-dioxolane

Database IDs

• PubChem SID: 162214973
• PubChem CID: 2771942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5864635
• LogD (pH = 7.4): 2.5864635
• Log P: 2.5864635
• Molar Refractivity: 49.3925 cm^3
• Polarizability: 19.810183 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true