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

• ChemBase ID: 235516
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C(C(=O)C)(C(=O)C)CC#C
• Canonical SMILES: C#CCC(C(=O)C)C(=O)C
• InChI: InChI=1S/C8H10O2/c1-4-5-8(6(2)9)7(3)10/h1,8H,5H2,2-3H3
• InChIKey: LRBJQLKQIUOQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22023920
• PubChem SID: 164291426
• PubChem CID: 5148802

CALCULATED PROPERTIES

• Acid pKa: 11.145111
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95310163
• LogD (pH = 7.4): 0.95302516
• Log P: 0.95310265
• Molar Refractivity: 38.3281 cm^3
• Polarizability: 14.520654 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.118

Product Information

• Purity: 95%