ethyl 4-chloro-2,2-dimethylpent-4-enoate

• ChemBase ID: 164216
• Molecular Formular: C9H15ClO2
• Molecular Mass: 190.6672
• Monoisotopic Mass: 190.0760574
• SMILES: CCOC(=O)C(CC(=C)Cl)(C)C
• Canonical SMILES: CCOC(=O)C(CC(=C)Cl)(C)C
• InChI: InChI=1S/C9H15ClO2/c1-5-12-8(11)9(3,4)6-7(2)10/h2,5-6H2,1,3-4H3
• InChIKey: QVPAHMHJYDYAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2,2-dimethylpent-4-enoate
• IUPAC Traditional name: ethyl 4-chloro-2,2-dimethylpent-4-enoate
• Synonyms: 4-Chloro-2,2-dimethyl-4-pentenoic Acid Ethyl Ester

Database IDs

• CAS Number: 118427-36-4
• PubChem SID: 162258351
• PubChem CID: 3653118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7448976
• LogD (pH = 7.4): 2.7448976
• Log P: 2.7448976
• Molar Refractivity: 49.9801 cm^3
• Polarizability: 19.676167 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colourless Oil
• Boiling Point: 60-65°C