ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate

• ChemBase ID: 180488
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: C(=O)(CC1CCC2(OCCO2)CC1)OCC
• Canonical SMILES: CCOC(=O)CC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C12H20O4/c1-2-14-11(13)9-10-3-5-12(6-4-10)15-7-8-16-12/h10H,2-9H2,1H3
• InChIKey: MFGQIZPUMIISPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate
• IUPAC Traditional name: ethyl 2-{1,4-dioxaspiro[4.5]decan-8-yl}acetate
• Synonyms: (1,4-Dioxa-spiro[4,5]dec-8-yl)-acetic acid ethyl ester

Database IDs

• CAS Number: 62141-26-8
• PubChem SID: 164236398
• PubChem CID: 15700391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6623826
• LogD (pH = 7.4): 1.6623826
• Log P: 1.6623826
• Molar Refractivity: 58.8297 cm^3
• Polarizability: 23.564928 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true