7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbonitrile

• ChemBase ID: 190410
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C12(OC(=O)CC1C#N)CC(OCC2)(C)C
• Canonical SMILES: N#CC1CC(=O)OC21CCOC(C2)(C)C
• InChI: InChI=1S/C11H15NO3/c1-10(2)7-11(3-4-14-10)8(6-12)5-9(13)15-11/h8H,3-5,7H2,1-2H3
• InChIKey: QZJSYBFUNQXYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbonitrile
• IUPAC Traditional name: 7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carbonitrile

Database IDs

• PubChem SID: 164246320
• PubChem CID: 2836709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16825865
• LogD (pH = 7.4): 0.16825865
• Log P: 0.16825865
• Molar Refractivity: 52.7954 cm^3
• Polarizability: 20.888065 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds