4-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

• ChemBase ID: 263454
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C12C(=O)C(=CC(=O)C1C1C=CC2C1)C
• Canonical SMILES: O=C1C(=CC(=O)C2C1C1C=CC2C1)C
• InChI: InChI=1S/C12H12O2/c1-6-4-9(13)10-7-2-3-8(5-7)11(10)12(6)14/h2-4,7-8,10-11H,5H2,1H3
• InChIKey: VVJNELUVYOGFDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyltricyclo[6.2.1.0^2,^7]undeca-4,9-diene-3,6-dione
• IUPAC Traditional name: 4-methyltricyclo[6.2.1.0^2,^7]undeca-4,9-diene-3,6-dione
• Synonyms: 4-methyltricyclo[6.2.1.0^{2,7}]undeca-4,9-diene-3,6-dione

Database IDs

• MDL Number: MFCD00547214
• PubChem SID: 164319364
• PubChem CID: 548815

CALCULATED PROPERTIES

• Acid pKa: 18.803265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8773016
• LogD (pH = 7.4): 1.8773016
• Log P: 1.8773016
• Molar Refractivity: 54.6753 cm^3
• Polarizability: 20.30764 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%