2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate

C13H18F8O2 — CID 166810499

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H18F8O2/c1-9(2,3)10(4,5)8(22)23-6-11(16,17)13(20,21)12(18,19)7(14)15/h7H,6H2,1-5H3
InChIKeyONENYRRFQUYORI-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.77
Rot. Bonds6

About 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate

2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate (PubChem CID 166810499) has the molecular formula C13H18F8O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
PubChem CID166810499
Molecular FormulaC13H18F8O2
Molecular Weight358.27 g/mol
Exact Mass358.12
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H18F8O2/c1-9(2,3)10(4,5)8(22)23-6-11(16,17)13(20,21)12(18,19)7(14)15/h7H,6H2,1-5H3
InChIKeyONENYRRFQUYORI-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 89217627
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
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763
5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid
CID 87172929
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
1,1,2,2,3,3,4,4-octafluoro-5-(1,2,2-trifluoroethenoxy)pentane
CID 10018385

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate (CID 166810499) is 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate?
The InChIKey is ONENYRRFQUYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F8O2/c1-9(2,3)10(4,5)8(22)23-6-11(16,17)13(20,21)12(18,19)7(14)15/h7H,6H2,1-5H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate has a molecular weight of 358.27 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 166810499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).