6-acetyl-3,5,5-trimethylcyclohex-2-en-1-one

• ChemBase ID: 119057
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C1(=O)C(C(CC(=C1)C)(C)C)C(=O)C
• Canonical SMILES: CC1=CC(=O)C(C(C1)(C)C)C(=O)C
• InChI: InChI=1S/C11H16O2/c1-7-5-9(13)10(8(2)12)11(3,4)6-7/h5,10H,6H2,1-4H3
• InChIKey: CIPBNUHJZOLSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-3,5,5-trimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 6-acetyl-3,5,5-trimethylcyclohex-2-en-1-one
• Synonyms: 6-acetyl-3,5,5-trimethylcyclohex-2-enone

Database IDs

• PubChem SID: 162107438
• PubChem CID: 3565645

CALCULATED PROPERTIES

• Acid pKa: 10.692522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3807468
• LogD (pH = 7.4): 2.38053
• Log P: 2.3807497
• Molar Refractivity: 52.4892 cm^3
• Polarizability: 20.163065 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds