1-(adamantan-1-yl)butane-1,3-dione

• ChemBase ID: 276617
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C12(C(=O)CC(=O)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)CC(=O)C
• InChI: InChI=1S/C14H20O2/c1-9(15)2-13(16)14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-8H2,1H3
• InChIKey: WXIPGNOIXHPGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(adamantan-1-yl)butane-1,3-dione
• Synonyms: 1-(adamantan-1-yl)butane-1,3-dione

Database IDs

• MDL Number: MFCD09035442
• PubChem SID: 164332527
• PubChem CID: 12794396

CALCULATED PROPERTIES

• Acid pKa: 7.6669426
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9283109
• LogD (pH = 7.4): 2.743656
• Log P: 2.9312558
• Molar Refractivity: 61.8346 cm^3
• Polarizability: 24.473106 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.198

Product Information

• Purity: 95%