ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

• ChemBase ID: 248074
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C1(C2(O1)C(C)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1OC21CCCCC2C
• InChI: InChI=1S/C11H18O3/c1-3-13-10(12)9-11(14-9)7-5-4-6-8(11)2/h8-9H,3-7H2,1-2H3
• InChIKey: HBAIKPKIFFOGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate
• Synonyms: ethyl 4-methyl-1-oxaspiro[2.5]octane-2-carboxylate

Database IDs

• MDL Number: MFCD21321707
• PubChem SID: 164303984
• PubChem CID: 11074365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.233678
• LogD (pH = 7.4): 2.233678
• Log P: 2.233678
• Molar Refractivity: 51.7665 cm^3
• Polarizability: 21.007477 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%