1,1-diethyl 5-oxocyclooctane-1,1-dicarboxylate

• ChemBase ID: 83527
• Molecular Formular: C14H22O5
• Molecular Mass: 270.32148
• Monoisotopic Mass: 270.1467238
• SMILES: O=C(C1(C(=O)OCC)CCCC(=O)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCCC(=O)CCC1)C(=O)OCC
• InChI: InChI=1S/C14H22O5/c1-3-18-12(16)14(13(17)19-4-2)9-5-7-11(15)8-6-10-14/h3-10H2,1-2H3
• InChIKey: NFFLGTPLKLWJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl 5-oxocyclooctane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl 5-oxocyclooctane-1,1-dicarboxylate
• Synonyms: Diethyl 5-oxocyclooctane-1,1-dicarboxylate

Database IDs

• CAS Number: 274255-51-5
• MDL Number: MFCD00101335
• PubChem SID: 162070644
• PubChem CID: 544327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.353187
• LogD (pH = 7.4): 2.353187
• Log P: 2.353187
• Molar Refractivity: 68.9429 cm^3
• Polarizability: 27.45139 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful