1,3-dimethyl 2,2-dimethylpropanedioate

• ChemBase ID: 294107
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O=C(OC)C(C)(C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)(C)C
• InChI: InChI=1S/C7H12O4/c1-7(2,5(8)10-3)6(9)11-4/h1-4H3
• InChIKey: CAFVGIPKHPBMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2,2-dimethylpropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2,2-dimethylpropanedioate
• Synonyms: Dimethyl 2,2-dimethylmalonate

Database IDs

• CAS Number: 6065-54-9
• MDL Number: MFCD09833516
• PubChem SID: 180679638
• PubChem CID: 138651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0596714
• LogD (pH = 7.4): 1.0596714
• Log P: 1.0596714
• Molar Refractivity: 37.6015 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%