1,20-bis(propan-2-yl) 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-hexadecafluoroicosanedioate

• ChemBase ID: 100893
• Molecular Formular: C26H34F16O4
• Molecular Mass: 714.5202112
• Monoisotopic Mass: 714.22016109
• SMILES: C(CCCCC(=O)OC(C)C)C(F)(F)C(C(C(F)(F)C(C(C(C(CCCCCC(=O)OC(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: CC(OC(=O)CCCCCC(C(C(C(C(C(C(C(CCCCCC(=O)OC(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• InChI: InChI=1S/C26H34F16O4/c1-15(2)45-17(43)11-7-5-9-13-19(27,28)21(31,32)23(35,36)25(39,40)26(41,42)24(37,38)22(33,34)20(29,30)14-10-6-8-12-18(44)46-16(3)4/h15-16H,5-14H2,1-4H3
• InChIKey: RHCJMDCLMDAYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,20-bis(propan-2-yl) 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-hexadecafluoroicosanedioate
• IUPAC Traditional name: 1,20-diisopropyl 7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-hexadecafluoroicosanedioate
• Synonyms: 1H,1H,10H,10H-Perfluorodecan-1,10-diyl bis(isopropylpentanoate)

Database IDs

• MDL Number: MFCD08458180
• PubChem SID: 162087433
• PubChem CID: 44717737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.832544
• LogD (pH = 7.4): 9.832544
• Log P: 9.832544
• Molar Refractivity: 126.0908 cm^3
• Polarizability: 48.165783 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant