4,4,10-trimethyltricyclo[7.3.1.01,6]trideca-6,10-diene-2,8-dione

• ChemBase ID: 187180
• Molecular Formular: C16H20O2
• Molecular Mass: 244.3288
• Monoisotopic Mass: 244.14632988
• SMILES: C123C(=CC(=O)C(C2)C(=CC3)C)CC(CC1=O)(C)C
• Canonical SMILES: O=C1C=C2CC(C)(C)CC(=O)C32CC1C(=CC3)C
• InChI: InChI=1S/C16H20O2/c1-10-4-5-16-8-12(10)13(17)6-11(16)7-15(2,3)9-14(16)18/h4,6,12H,5,7-9H2,1-3H3
• InChIKey: HNYFEPMUHNBUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,10-trimethyltricyclo[7.3.1.0^1,^6]trideca-6,10-diene-2,8-dione
• IUPAC Traditional name: 4,4,10-trimethyltricyclo[7.3.1.0^1,^6]trideca-6,10-diene-2,8-dione

Database IDs

• PubChem SID: 164243090
• PubChem CID: 2724482

CALCULATED PROPERTIES

• Acid pKa: 16.453718
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0669081
• LogD (pH = 7.4): 3.0669081
• Log P: 3.0669081
• Molar Refractivity: 72.535 cm^3
• Polarizability: 27.674194 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds