1,6-dioxaspiro[4.5]decan-2-ylmethyl acetate

• ChemBase ID: 304615
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: C1(CCC2(O1)OCCCC2)COC(=O)C
• Canonical SMILES: CC(=O)OCC1CCC2(O1)CCCCO2
• InChI: InChI=1S/C11H18O4/c1-9(12)13-8-10-4-6-11(15-10)5-2-3-7-14-11/h10H,2-8H2,1H3
• InChIKey: DLANDSBQRJPCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dioxaspiro[4.5]decan-2-ylmethyl acetate
• IUPAC Traditional name: 1,6-dioxaspiro[4.5]decan-2-ylmethyl acetate
• Synonyms: NPD-N

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.24731
• LogD (pH = 7.4): 1.24731
• Log P: 1.24731
• Molar Refractivity: 53.919 cm^3
• Polarizability: 21.73487 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil