7,7,9,9-tetramethyl-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 76739
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O1C(=O)OC(=C)C21CC(C)(C)NC(C2)(C)C
• Canonical SMILES: C=C1OC(=O)OC21CC(C)(C)NC(C2)(C)C
• InChI: InChI=1S/C12H19NO3/c1-8-12(16-9(14)15-8)6-10(2,3)13-11(4,5)7-12/h13H,1,6-7H2,2-5H3
• InChIKey: PLGIHJGZMPBQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7,9,9-tetramethyl-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7,7,9,9-tetramethyl-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 4-Methylene-7,7,9,9-tetramethyl-1,3-dioxa-8-azaspiro[4.5]decane-2-one

Database IDs

• MDL Number: MFCD01820801
• PubChem SID: 162041642
• PubChem CID: 610778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.679882
• LogD (pH = 7.4): -1.24114
• Log P: 1.5523506
• Molar Refractivity: 59.9901 cm^3
• Polarizability: 24.12702 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant