N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide

• ChemBase ID: 168669
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1(CCC(=O)NCC)(OCCO1)C
• Canonical SMILES: CCNC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C9H17NO3/c1-3-10-8(11)4-5-9(2)12-6-7-13-9/h3-7H2,1-2H3,(H,10,11)
• InChIKey: DKACZMIEVYSEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
• IUPAC Traditional name: N-ethyl-3-(2-methyl-1,3-dioxolan-2-yl)propanamide
• Synonyms: N-Ethyl-2-methyl-1,3-dioxolane-2-propanamide; N-Ethyl-(3-(2-methyl-[1,3]dioxolan-2-yl)propionamide

Database IDs

• CAS Number: 65960-32-9
• PubChem SID: 162262801
• PubChem CID: 29979977

CALCULATED PROPERTIES

• Acid pKa: 15.873737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.028486473
• LogD (pH = 7.4): 0.028486961
• Log P: 0.028486969
• Molar Refractivity: 48.9633 cm^3
• Polarizability: 19.212313 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Oil