hexamethylcyclohexane-1,3,5-trione

• ChemBase ID: 111790
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CC1(C)C(=O)C(C)(C)C(=O)C(C)(C)C1=O
• Canonical SMILES: O=C1C(C)(C)C(=O)C(C(=O)C1(C)C)(C)C
• InChI: InChI=1S/C12H18O3/c1-10(2)7(13)11(3,4)9(15)12(5,6)8(10)14/h1-6H3
• InChIKey: DXLKLICKNIROHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexamethylcyclohexane-1,3,5-trione
• IUPAC Traditional name: hexamethylcyclohexane-1,3,5-trione
• Synonyms: HEXAMETHYL CYCLOHEXANE-1,3,5-TRIONE

Database IDs

• CAS Number: 778-18-7
• PubChem SID: 162098167
• PubChem CID: 136617

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9625638
• LogD (pH = 7.4): 3.9625638
• Log P: 3.9625638
• Molar Refractivity: 56.9121 cm^3
• Polarizability: 22.33519 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220996

MP Biomedicals Rare Chemical collection