ethyl 5-chlorohex-5-enoate

• ChemBase ID: 73686
• Molecular Formular: C8H13ClO2
• Molecular Mass: 176.64062
• Monoisotopic Mass: 176.06040734
• SMILES: O(C(=O)CCCC(=C)Cl)CC
• Canonical SMILES: CCOC(=O)CCCC(=C)Cl
• InChI: InChI=1S/C8H13ClO2/c1-3-11-8(10)6-4-5-7(2)9/h2-6H2,1H3
• InChIKey: FSFRVYOQXYVSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chlorohex-5-enoate
• IUPAC Traditional name: ethyl 5-chlorohex-5-enoate
• Synonyms: Ethyl 5-chlorohex-5-enoate 97%

Database IDs

• MDL Number: MFCD00671852
• PubChem SID: 162038605
• PubChem CID: 24721703

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0904658
• LogD (pH = 7.4): 2.0904658
• Log P: 2.0904658
• Molar Refractivity: 45.5056 cm^3
• Polarizability: 17.84384 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true