1-cyclopropyl-4,4-dimethylpentane-1,3-dione

• ChemBase ID: 268462
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C1(C(=O)CC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C1CC1)CC(=O)C(C)(C)C
• InChI: InChI=1S/C10H16O2/c1-10(2,3)9(12)6-8(11)7-4-5-7/h7H,4-6H2,1-3H3
• InChIKey: RTEXCQDRISITOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4,4-dimethylpentane-1,3-dione
• IUPAC Traditional name: 1-cyclopropyl-4,4-dimethylpentane-1,3-dione
• Synonyms: 1-cyclopropyl-4,4-dimethylpentane-1,3-dione

Database IDs

• MDL Number: MFCD11188869
• PubChem SID: 164324372
• PubChem CID: 28937661

CALCULATED PROPERTIES

• Acid pKa: 8.308299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9067922
• LogD (pH = 7.4): 2.8569248
• Log P: 2.9074664
• Molar Refractivity: 47.1916 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): 1.58

Product Information

• Purity: 95%