(2S,4E)-5-chloro-N,N-dimethyl-2-(propan-2-yl)pent-4-enamide

• ChemBase ID: 288184
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: O=C(N(C)C)[C@H](C(C)C)C/C=C/Cl
• Canonical SMILES: Cl/C=C/C[C@H](C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C10H18ClNO/c1-8(2)9(6-5-7-11)10(13)12(3)4/h5,7-9H,6H2,1-4H3/b7-5+/t9-/m0/s1
• InChIKey: MFPMAEZQAUDONN-IWGCBNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4E)-5-chloro-N,N-dimethyl-2-(propan-2-yl)pent-4-enamide
• IUPAC Traditional name: (2S,4E)-5-chloro-2-isopropyl-N,N-dimethylpent-4-enamide
• Synonyms: (S,E)-5-Chloro-2-isopropyl-N,N-dimethylpent-4-enamide

Database IDs

• CAS Number: 324519-68-8
• PubChem SID: 180673715
• PubChem CID: 45073758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2945201
• LogD (pH = 7.4): 2.2945206
• Log P: 2.2945206
• Molar Refractivity: 56.658 cm^3
• Polarizability: 21.942932 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%