N-[2-hydroxy(2H4)ethyl]-3-oxobutanamide

• ChemBase ID: 158961
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: CC(=O)CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CC(=O)C
• InChI: InChI=1S/C6H11NO3/c1-5(9)4-6(10)7-2-3-8/h8H,2-4H2,1H3,(H,7,10)
• InChIKey: CYLHYHWFVOHKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy(^2H₄)ethyl]-3-oxobutanamide
• IUPAC Traditional name: N-[2-hydroxy(^2H₄)ethyl]-3-oxobutanamide
• Synonyms: N-(2-Hydroxyethyl)-3-oxo-butanamide-d4; N-(2-Hydroxyethyl)acetoacetamide-d4; β-(N-Acetoacetylamino)ethanol-d4

Database IDs

• PubChem SID: 162253096
• PubChem CID: 71312755

CALCULATED PROPERTIES

• Acid pKa: 10.8685465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2748622
• LogD (pH = 7.4): -1.2750078
• Log P: -1.2748603
• Molar Refractivity: 35.5501 cm^3
• Polarizability: 13.772643 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A161812

Plant growth regulator.