cyclooctane-1,5-dione

• ChemBase ID: 83466
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C1CCCC(=O)CCC1
• Canonical SMILES: O=C1CCCC(=O)CCC1
• InChI: InChI=1S/C8H12O2/c9-7-3-1-4-8(10)6-2-5-7/h1-6H2
• InChIKey: HNIJGYLFFVBUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclooctane-1,5-dione
• IUPAC Traditional name: cyclooctane-1,5-dione
• Synonyms: cyclooctane-1,5-dione

Database IDs

• MDL Number: MFCD00101719
• PubChem SID: 162070584
• PubChem CID: 281640

CALCULATED PROPERTIES

• Acid pKa: 19.450567
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1981139
• LogD (pH = 7.4): 1.1981139
• Log P: 1.1981139
• Molar Refractivity: 38.0908 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true