rel-1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate

• ChemBase ID: 798272
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: [C@@H]1([C@@H](C1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
• InChIKey: SXLDHZFJMXLFJU-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate
• IUPAC Traditional name: rel-1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate
• Synonyms: DIETHYL TRANS-1,2-CYCLOPROPANEDICARBOXYLATE

Database IDs

• CAS Number: 3999-55-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78459907
• LogD (pH = 7.4): 0.78459907
• Log P: 0.78459907
• Molar Refractivity: 45.3182 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%