methyl 9-chloro-9-oxononanoate

• ChemBase ID: 85805
• Molecular Formular: C10H17ClO3
• Molecular Mass: 220.69318
• Monoisotopic Mass: 220.08662208
• SMILES: O=C(Cl)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCC(=O)Cl
• InChI: InChI=1S/C10H17ClO3/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3
• InChIKey: LIZJAMAJAXTVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-chloro-9-oxononanoate
• IUPAC Traditional name: methyl 9-chloro-9-oxononanoate
• Synonyms: methyl 9-chloro-9-oxononanoate

Database IDs

• CAS Number: 56555-02-3
• MDL Number: MFCD00220858
• PubChem SID: 162072921
• PubChem CID: 544297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5035841
• LogD (pH = 7.4): 2.5035841
• Log P: 2.5035841
• Molar Refractivity: 55.1696 cm^3
• Polarizability: 21.903996 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true