methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate

• ChemBase ID: 119185
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(=O)(C(CC1OCCOC1)C)OC
• Canonical SMILES: CC(C(=O)OC)CC1COCCO1
• InChI: InChI=1S/C9H16O4/c1-7(9(10)11-2)5-8-6-12-3-4-13-8/h7-8H,3-6H2,1-2H3
• InChIKey: INXLNBHGYINLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
• IUPAC Traditional name: methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate
• Synonyms: methyl 3-(1,4-dioxan-2-yl)-2-methylpropanoate

Database IDs

• PubChem SID: 162107405
• PubChem CID: 3627507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6583536
• LogD (pH = 7.4): 0.6583536
• Log P: 0.6583536
• Molar Refractivity: 46.6398 cm^3
• Polarizability: 18.791063 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true