1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane

• ChemBase ID: 167269
• Molecular Formular: C20H36O3
• Molecular Mass: 324.49804
• Monoisotopic Mass: 324.26644501
• SMILES: C12CC3CC(C1)CC(C2)(C3)COCCCCC(OCC)OCC
• Canonical SMILES: CCOC(OCC)CCCCOCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H36O3/c1-3-22-19(23-4-2)7-5-6-8-21-15-20-12-16-9-17(13-20)11-18(10-16)14-20/h16-19H,3-15H2,1-2H3
• InChIKey: XIRWISUXRAUTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane
• IUPAC Traditional name: 1-{[(5,5-diethoxypentyl)oxy]methyl}adamantane
• Synonyms: 1-[[(5,5-Diethoxypentyl)oxy]methyl]tricyclo[3.3.1.13,7]decane; 1-(5,5-Diethoxypentyloxymethyl)adamantane

Database IDs

• CAS Number: 202577-30-8
• PubChem SID: 162261402
• PubChem CID: 21264488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2891717
• LogD (pH = 7.4): 4.2891717
• Log P: 4.2891717
• Molar Refractivity: 93.7402 cm^3
• Polarizability: 37.45402 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate