(2S,4E)-5-chloro-2-(propan-2-yl)pent-4-enoic acid

• ChemBase ID: 288183
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: O=C(O)[C@H](C(C)C)C/C=C/Cl
• Canonical SMILES: Cl/C=C/C[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C8H13ClO2/c1-6(2)7(8(10)11)4-3-5-9/h3,5-7H,4H2,1-2H3,(H,10,11)/b5-3+/t7-/m0/s1
• InChIKey: NOPVMHYFCPFLOH-MZTFZBDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4E)-5-chloro-2-(propan-2-yl)pent-4-enoic acid
• IUPAC Traditional name: (2S,4E)-5-chloro-2-isopropylpent-4-enoic acid
• Synonyms: (S,E)-5-Chloro-2-isopropylpent-4-enoic acid

Database IDs

• CAS Number: 324519-66-6
• PubChem SID: 180673714
• PubChem CID: 11513844

CALCULATED PROPERTIES

• Acid pKa: 4.5318475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6427633
• LogD (pH = 7.4): -0.12894107
• Log P: 2.6541111
• Molar Refractivity: 45.0424 cm^3
• Polarizability: 17.599424 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%