3-acetylheptane-2,6-dione

• ChemBase ID: 107901
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CC(=O)CCC(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C9H14O3/c1-6(10)4-5-9(7(2)11)8(3)12/h9H,4-5H2,1-3H3
• InChIKey: RQZJIXZNJBCGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetylheptane-2,6-dione
• IUPAC Traditional name: 3-acetylheptane-2,6-dione
• Synonyms: 3-ACETYL-2,6-HEPTANEDIONE

Database IDs

• CAS Number: 29214-57-1
• PubChem SID: 162094077
• PubChem CID: 98352

CALCULATED PROPERTIES

• Acid pKa: 11.204762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0259985
• LogD (pH = 7.4): -1.3240075
• Log P: 0.76964116
• Molar Refractivity: 45.083 cm^3
• Polarizability: 17.551672 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205413

MP Biomedicals Rare Chemical collection