methyl 2-[3-(2-methoxy-2-oxoethyl)adamantan-1-yl]acetate

• ChemBase ID: 58469
• Molecular Formular: C16H24O4
• Molecular Mass: 280.35936
• Monoisotopic Mass: 280.16745925
• SMILES: C1C2CC3(CC1CC(C3)(C2)CC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC12CC3CC(C1)CC(C2)(C3)CC(=O)OC
• InChI: InChI=1S/C16H24O4/c1-19-13(17)8-15-4-11-3-12(5-15)7-16(6-11,10-15)9-14(18)20-2/h11-12H,3-10H2,1-2H3
• InChIKey: SGBCQIADOMIJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• IUPAC Traditional name: methyl 2-[3-(2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• Synonyms: Dimethyl 2,2'-tricyclo[3.3.1.1~3,7~]decane-1,3-diyldiacetate

Database IDs

• MDL Number: MFCD00167803
• PubChem SID: 162063232
• PubChem CID: 3284558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0285728
• LogD (pH = 7.4): 2.0285728
• Log P: 2.0285728
• Molar Refractivity: 73.2172 cm^3
• Polarizability: 29.568169 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false