3-(prop-2-en-1-yl)pentane-2,4-dione

• ChemBase ID: 235517
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(C(=O)C)(C(=O)C)CC=C
• Canonical SMILES: C=CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C8H12O2/c1-4-5-8(6(2)9)7(3)10/h4,8H,1,5H2,2-3H3
• InChIKey: QBQVCCUJHAORJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)pentane-2,4-dione
• IUPAC Traditional name: 3-(prop-2-en-1-yl)pentane-2,4-dione
• Synonyms: 3-(prop-2-en-1-yl)pentane-2,4-dione

Database IDs

• MDL Number: MFCD02090061
• PubChem SID: 164291427
• PubChem CID: 19023

CALCULATED PROPERTIES

• Acid pKa: 11.557401
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.456269
• LogD (pH = 7.4): 1.4562395
• Log P: 1.4562694
• Molar Refractivity: 39.9106 cm^3
• Polarizability: 15.368407 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%