(4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine

• ChemBase ID: 84500
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: O=C(/C=C/N(C)C)C(OC)OC
• Canonical SMILES: COC(C(=O)/C=C/N(C)C)OC
• InChI: InChI=1S/C8H15NO3/c1-9(2)6-5-7(10)8(11-3)12-4/h5-6,8H,1-4H3
• InChIKey: DFZIBCAWOSFLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine; [(1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl]dimethylamine
• IUPAC Traditional name: (4,4-dimethoxy-3-oxobut-1-en-1-yl)dimethylamine; [(1E)-4,4-dimethoxy-3-oxobut-1-en-1-yl]dimethylamine
• Synonyms: 4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one

Database IDs

• CAS Number: 67751-23-9
• MDL Number: MFCD00085024
• PubChem SID: 162071616
• PubChem CID: 5709580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19413051
• LogD (pH = 7.4): 0.6008088
• Log P: 0.630873
• Molar Refractivity: 46.95 cm^3
• Polarizability: 17.848103 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%