1,3-diethyl 2-chloro-2-ethylpropanedioate

• ChemBase ID: 107767
• Molecular Formular: C9H15ClO4
• Molecular Mass: 222.666
• Monoisotopic Mass: 222.06588664
• SMILES: CCOC(=O)C(Cl)(CC)C(=O)OCC
• Canonical SMILES: CCC(C(=O)OCC)(C(=O)OCC)Cl
• InChI: InChI=1S/C9H15ClO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3
• InChIKey: QDONGIRJVISTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-chloro-2-ethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-chloro-2-ethylpropanedioate
• Synonyms: DIETHYL ETHYLCHLOROMALONATE

Database IDs

• PubChem SID: 162106084
• PubChem CID: 121803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2690084
• LogD (pH = 7.4): 2.2690084
• Log P: 2.2690084
• Molar Refractivity: 51.6497 cm^3
• Polarizability: 20.800568 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204962

MP Biomedicals Rare Chemical collection