1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate

C20H26F14O4 — CID 90775897

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H14F8O2.C9H12F6O2/c1-4-8(2,3)7(20)21-5-9(14,15)11(18,19)10(16,17)6(12)13;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeySSESZKAFNGJMRA-UHFFFAOYSA-N
MW596.40 g/mol
LogP7.60
Rot. Bonds10

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate (PubChem CID 90775897) has the molecular formula C20H26F14O4 and a molecular weight of 596.40 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
PubChem CID90775897
Molecular FormulaC20H26F14O4
Molecular Weight596.40 g/mol
Exact Mass596.16
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H14F8O2.C9H12F6O2/c1-4-8(2,3)7(20)21-5-9(14,15)11(18,19)10(16,17)6(12)13;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeySSESZKAFNGJMRA-UHFFFAOYSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.40
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
CID 166810499
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
CID 158723172
1,1,1,3,3-pentafluoropropan-2-yl 2,2-dimethylbutanoate
CID 58984108
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate (CID 90775897) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate?
The InChIKey is SSESZKAFNGJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F8O2.C9H12F6O2/c1-4-8(2,3)7(20)21-5-9(14,15)11(18,19)10(16,17)6(12)13;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h6H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate has a molecular weight of 596.40 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5-octafluoropentyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90775897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).