1-cyclopentylpentane-1,4-dione

• ChemBase ID: 278027
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C(=O)(CCC(=O)C)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)CCC(=O)C
• InChI: InChI=1S/C10H16O2/c1-8(11)6-7-10(12)9-4-2-3-5-9/h9H,2-7H2,1H3
• InChIKey: ICYVRYBNYQBPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentylpentane-1,4-dione
• IUPAC Traditional name: 1-cyclopentylpentane-1,4-dione
• Synonyms: 1-cyclopentylpentane-1,4-dione

Database IDs

• MDL Number: MFCD16706895
• PubChem SID: 164333937
• PubChem CID: 14902045

CALCULATED PROPERTIES

• Acid pKa: 17.51721
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9297017
• LogD (pH = 7.4): 1.9297017
• Log P: 1.9297017
• Molar Refractivity: 47.2404 cm^3
• Polarizability: 18.565256 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%