methyl 3,3-dimethoxy-2-methylpropanoate

• ChemBase ID: 60400
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: C(C(=O)OC)(C(OC)OC)C
• Canonical SMILES: COC(=O)C(C(OC)OC)C
• InChI: InChI=1S/C7H14O4/c1-5(6(8)9-2)7(10-3)11-4/h5,7H,1-4H3
• InChIKey: CBFKVFFWFXUWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dimethoxy-2-methylpropanoate
• IUPAC Traditional name: methyl 3,3-dimethoxy-2-methylpropanoate
• Synonyms: Methyl 3,3-dimethoxy-2-methylpropanoate

Database IDs

• MDL Number: MFCD19103373
• PubChem SID: 162026141
• PubChem CID: 3018662

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8073284
• LogD (pH = 7.4): 0.8073284
• Log P: 0.8073284
• Molar Refractivity: 38.9212 cm^3
• Polarizability: 15.850831 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false