2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 801091
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C1(=O)C(=C(C)O)C(=O)CC(C1)(C)C
• Canonical SMILES: CC(=C1C(=O)CC(CC1=O)(C)C)O
• InChI: InChI=1S/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h11H,4-5H2,1-3H3
• InChIKey: INFBGIBBJNAITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione
• Synonyms: 2-(1-Hydroxy-ethylidene)-5,5-dimethyl-cyclohexane-1,3-dione

Database IDs

• CAS Number: 94142-97-9

CALCULATED PROPERTIES

• Acid pKa: 4.109949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0630396
• LogD (pH = 7.4): -1.7514468
• Log P: 1.3412117
• Molar Refractivity: 50.139 cm^3
• Polarizability: 18.962242 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%