4,4-dimethylpent-1-en-3-one

• ChemBase ID: 266000
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C(=O)(C(C)(C)C)C=C
• Canonical SMILES: C=CC(=O)C(C)(C)C
• InChI: InChI=1S/C7H12O/c1-5-6(8)7(2,3)4/h5H,1H2,2-4H3
• InChIKey: MUOKXXOKLLKNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpent-1-en-3-one
• IUPAC Traditional name: 4,4-dimethylpent-1-en-3-one
• Synonyms: 4,4-dimethylpent-1-en-3-one

Database IDs

• MDL Number: MFCD18072789
• PubChem SID: 164321910
• PubChem CID: 3014080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6621091
• LogD (pH = 7.4): 2.6621091
• Log P: 2.6621091
• Molar Refractivity: 34.5449 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%