ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate

• ChemBase ID: 248719
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: C12(C(=O)CC(=O)C(=O)OCC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H22O4/c1-2-20-15(19)13(17)6-14(18)16-7-10-3-11(8-16)5-12(4-10)9-16/h10-12H,2-9H2,1H3
• InChIKey: MATMBKSYNFKHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate
• IUPAC Traditional name: ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate
• Synonyms: ethyl 4-(adamantan-1-yl)-2,4-dioxobutanoate

Database IDs

• PubChem SID: 164304629
• PubChem CID: 28397220

CALCULATED PROPERTIES

• Acid pKa: 7.9713216
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6254215
• LogD (pH = 7.4): 3.5237274
• Log P: 3.6268852
• Molar Refractivity: 73.1472 cm^3
• Polarizability: 28.955582 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%