tricyclo[4.2.1.02,5]nonan-3-one

• ChemBase ID: 238729
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: C12C(C(=O)C1)C1CC2CC1
• Canonical SMILES: O=C1CC2C1C1CCC2C1
• InChI: InChI=1S/C9H12O/c10-8-4-7-5-1-2-6(3-5)9(7)8/h5-7,9H,1-4H2
• InChIKey: ALLCQFOCFFLGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[4.2.1.0^2,^5]nonan-3-one
• IUPAC Traditional name: tricyclo[4.2.1.0^2,^5]nonan-3-one
• Synonyms: tricyclo[4.2.1.0^{2,5}]nonan-3-one

Database IDs

• MDL Number: MFCD22378618
• PubChem SID: 164294639
• PubChem CID: 12483679

CALCULATED PROPERTIES

• Acid pKa: 19.600376
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5202174
• LogD (pH = 7.4): 1.5202174
• Log P: 1.5202174
• Molar Refractivity: 38.2623 cm^3
• Polarizability: 15.190903 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%