methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate

• ChemBase ID: 98207
• Molecular Formular: C14H3F25O2
• Molecular Mass: 678.1325
• Monoisotopic Mass: 677.97338484
• SMILES: FC(C(C(C(C(C(C(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H3F25O2/c1-41-2(40)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1H3
• InChIKey: MCVGSSHSKHYZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate
• Synonyms: Methyl perfluorotridecanoate 96%

Database IDs

• MDL Number: MFCD00236621
• PubChem SID: 162084660
• PubChem CID: 2775488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.761947
• LogD (pH = 7.4): 8.761947
• Log P: 8.761947
• Molar Refractivity: 69.771 cm^3
• Polarizability: 28.021072 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Flammable