2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[(2-propylpentanoyl)oxy]decyl 2-propylpentanoate

• ChemBase ID: 99557
• Molecular Formular: C26H34F16O4
• Molecular Mass: 714.5202112
• Monoisotopic Mass: 714.22016109
• SMILES: O(C(=O)C(CCC)CCC)CC(F)(F)C(C(F)(F)C(F)(F)C(C(C(C(COC(=O)C(CCC)CCC)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CCCC(C(=O)OCC(C(C(C(C(C(C(C(COC(=O)C(CCC)CCC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC
• InChI: InChI=1S/C26H34F16O4/c1-5-9-15(10-6-2)17(43)45-13-19(27,28)21(31,32)23(35,36)25(39,40)26(41,42)24(37,38)22(33,34)20(29,30)14-46-18(44)16(11-7-3)12-8-4/h15-16H,5-14H2,1-4H3
• InChIKey: RADXRBLSQCPTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[(2-propylpentanoyl)oxy]decyl 2-propylpentanoate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-[(2-propylpentanoyl)oxy]decyl 2-propylpentanoate
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorodecane-1,10-diyl bis(2-propylpentanoate); 1H,1H,10H,10H-Hexadecafluorodecane-1,10-diyl bis(2-propylpentanoate)

Database IDs

• CAS Number: 544446-07-3
• MDL Number: MFCD08059546
• PubChem SID: 162085820
• PubChem CID: 44717642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.322307
• LogD (pH = 7.4): 11.322307
• Log P: 11.322307
• Molar Refractivity: 125.4114 cm^3
• Polarizability: 48.166645 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant