1,3-diethyl 2-(3-chloropropyl)-2-ethylpropanedioate

• ChemBase ID: 84641
• Molecular Formular: C12H21ClO4
• Molecular Mass: 264.74574
• Monoisotopic Mass: 264.11283683
• SMILES: O=C(C(C(=O)OCC)(CC)CCCCl)OCC
• Canonical SMILES: ClCCCC(C(=O)OCC)(C(=O)OCC)CC
• InChI: InChI=1S/C12H21ClO4/c1-4-12(8-7-9-13,10(14)16-5-2)11(15)17-6-3/h4-9H2,1-3H3
• InChIKey: PVSVOHZYIOZHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-chloropropyl)-2-ethylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-chloropropyl)-2-ethylpropanedioate
• Synonyms: diethyl 2-(3-chloropropyl)-2-ethylmalonate

Database IDs

• MDL Number: MFCD00277914
• PubChem SID: 162071757
• PubChem CID: 2782319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0249066
• LogD (pH = 7.4): 3.0249066
• Log P: 3.0249066
• Molar Refractivity: 65.8814 cm^3
• Polarizability: 26.260244 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true