1,3-diethyl 2-ethyl-2-methylpropanedioate

• ChemBase ID: 106955
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCOC(=O)C(C)(CC)C(=O)OCC
• Canonical SMILES: CCC(C(=O)OCC)(C(=O)OCC)C
• InChI: InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3
• InChIKey: ODRGILDUWDVBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-ethyl-2-methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-ethyl-2-methylpropanedioate
• Synonyms: DIETHYL ISOPROPYLMALONATE

Database IDs

• CAS Number: 2049-70-9
• PubChem SID: 162090117
• PubChem CID: 16293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.217856
• LogD (pH = 7.4): 2.217856
• Log P: 2.217856
• Molar Refractivity: 51.6997 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202013

MP Biomedicals Rare Chemical collection