(3E)-3-[(dimethylamino)methylidene]oxan-4-one

• ChemBase ID: 59061
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C\1(=C\N(C)C)/C(=O)CCOC1
• Canonical SMILES: CN(/C=C/1\COCCC1=O)C
• InChI: InChI=1S/C8H13NO2/c1-9(2)5-7-6-11-4-3-8(7)10/h5H,3-4,6H2,1-2H3/b7-5+
• InChIKey: UVSOQLUKPLSKOC-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(dimethylamino)methylidene]oxan-4-one
• IUPAC Traditional name: (3E)-3-[(dimethylamino)methylidene]oxan-4-one
• Synonyms: (3E)-3-[(Dimethylamino)methylene]tetrahydro-4H-pyran-4-one

Database IDs

• MDL Number: MFCD17267864
• PubChem SID: 162063824
• PubChem CID: 13360950

CALCULATED PROPERTIES

• Acid pKa: 18.10717
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43834233
• LogD (pH = 7.4): 0.13154514
• Log P: 0.14685535
• Molar Refractivity: 43.5703 cm^3
• Polarizability: 16.40704 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false