decane-2,9-dione

• ChemBase ID: 799730
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC(=O)CCCCCCC(=O)C
• Canonical SMILES: CC(=O)CCCCCCC(=O)C
• InChI: InChI=1S/C10H18O2/c1-9(11)7-5-3-4-6-8-10(2)12/h3-8H2,1-2H3
• InChIKey: YUMJAVUEKNJIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decane-2,9-dione
• IUPAC Traditional name: decane-2,9-dione
• Synonyms: decane-2,9-dione

Database IDs

• CAS Number: 16538-91-3

CALCULATED PROPERTIES

• Acid pKa: 19.342419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0390427
• LogD (pH = 7.4): 2.0390427
• Log P: 2.0390427
• Molar Refractivity: 49.0432 cm^3
• Polarizability: 19.291458 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true