ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate

• ChemBase ID: 168477
• Molecular Formular: C17H23ClO3
• Molecular Mass: 310.81572
• Monoisotopic Mass: 310.13357228
• SMILES: c1c(ccc(c1)OCCCCCCC(=C)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(=C)CCCCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClO3/c1-3-20-17(19)14(2)8-6-4-5-7-13-21-16-11-9-15(18)10-12-16/h9-12H,2-8,13H2,1H3
• InChIKey: AWSKXSWREKTACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate
• IUPAC Traditional name: ethyl 8-(4-chlorophenoxy)-2-methylideneoctanoate
• Synonyms: 8-(4-Chlorophenoxy)-2-methylene-octanoic Acid Ethyl Ester; Ethyl 8-(4-Chlorophenoxy)-2-methylen-octanoate

Database IDs

• CAS Number: 82258-37-5
• PubChem SID: 162262609
• PubChem CID: 4573881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.388894
• LogD (pH = 7.4): 5.388894
• Log P: 5.388894
• Molar Refractivity: 85.1646 cm^3
• Polarizability: 33.64254 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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