2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C16H24F8O2 — CID 89217627

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H24F8O2/c1-9(2)13(6,7-12(3,4)5)11(25)26-8-14(19,20)16(23,24)15(21,22)10(17)18/h9-10H,7-8H2,1-6H3
InChIKeyBDKPZDWOUHWQLS-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.80
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 89217627) has the molecular formula C16H24F8O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID89217627
Molecular FormulaC16H24F8O2
Molecular Weight400.35 g/mol
Exact Mass400.16
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H24F8O2/c1-9(2)13(6,7-12(3,4)5)11(25)26-8-14(19,20)16(23,24)15(21,22)10(17)18/h9-10H,7-8H2,1-6H3
InChIKeyBDKPZDWOUHWQLS-UHFFFAOYSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.80
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-tetramethylbutanoate
CID 166810499
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
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
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
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
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 89217627) is 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(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 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is BDKPZDWOUHWQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F8O2/c1-9(2)13(6,7-12(3,4)5)11(25)26-8-14(19,20)16(23,24)15(21,22)10(17)18/h9-10H,7-8H2,1-6H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 400.35 g/mol, XLogP of 5.80, 8 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 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 89217627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).