ethyl 3-(adamantan-1-yl)-3-oxopropanoate

• ChemBase ID: 34802
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C12(C(=O)CC(=O)OCC)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCOC(=O)CC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H22O3/c1-2-18-14(17)6-13(16)15-7-10-3-11(8-15)5-12(4-10)9-15/h10-12H,2-9H2,1H3
• InChIKey: FOISHGXCIBGQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(adamantan-1-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(adamantan-1-yl)-3-oxopropanoate
• Synonyms: Ethyl 3-(1-adamantyl)-3-oxopropanoate; Ethyl 3-(adaMantan-1-yl)-3-oxopropanoate

Database IDs

• CAS Number: 19386-06-2
• MDL Number: MFCD00074741
• PubChem SID: 160998109
• PubChem CID: 86861

CALCULATED PROPERTIES

• Acid pKa: 9.479535
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.104287
• LogD (pH = 7.4): 3.1007352
• Log P: 3.1043322
• Molar Refractivity: 67.8012 cm^3
• Polarizability: 27.016909 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%