3-(adamantan-1-yl)pentane-2,4-dione

• ChemBase ID: 58510
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C12CC3(CC(C1)CC(C2)C3)C(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C12CC3CC(C2)CC(C1)C3)C(=O)C
• InChI: InChI=1S/C15H22O2/c1-9(16)14(10(2)17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14H,3-8H2,1-2H3
• InChIKey: QYCOSPWVQKZONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102402-84-6
• MDL Number: MFCD02258891; MFCD20502557
• PubChem SID: 162063273
• PubChem CID: 584545

CALCULATED PROPERTIES

• Acid pKa: 9.818591
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7063198
• LogD (pH = 7.4): 2.7047002
• Log P: 2.7063406
• Molar Refractivity: 66.3314 cm^3
• Polarizability: 26.313885 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false