ethyl 6-chlorohept-6-enoate

• ChemBase ID: 73687
• Molecular Formular: C9H15ClO2
• Molecular Mass: 190.6672
• Monoisotopic Mass: 190.0760574
• SMILES: ClC(=C)CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCC(=C)Cl
• InChI: InChI=1S/C9H15ClO2/c1-3-12-9(11)7-5-4-6-8(2)10/h2-7H2,1H3
• InChIKey: APXFUPFGRUFLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chlorohept-6-enoate
• IUPAC Traditional name: ethyl 6-chlorohept-6-enoate
• Synonyms: Ethyl 6-chlorohept-6-enoate 97%

Database IDs

• MDL Number: MFCD07698615
• PubChem SID: 162038606
• PubChem CID: 4350946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5350344
• LogD (pH = 7.4): 2.5350344
• Log P: 2.5350344
• Molar Refractivity: 50.1066 cm^3
• Polarizability: 19.676079 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true