4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate

C16H9F13O4 — CID 91727709

IUPAC4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F13O4/c17-8-5(9(18)11(20)12(21)10(8)19)3-32-6(30)1-2-7(31)33-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2
InChIKeyNITFPYAZMCLHLU-UHFFFAOYSA-N
MW512.22 g/mol
LogP4.92
Rot. Bonds10

About 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate (PubChem CID 91727709) has the molecular formula C16H9F13O4 and a molecular weight of 512.22 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
PubChem CID91727709
Molecular FormulaC16H9F13O4
Molecular Weight512.22 g/mol
Exact Mass512.03
IUPAC Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F13O4/c17-8-5(9(18)11(20)12(21)10(8)19)3-32-6(30)1-2-7(31)33-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2
InChIKeyNITFPYAZMCLHLU-UHFFFAOYSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.22
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
CID 91740328
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
4-O-(2,6-dichlorophenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742217
4-O-(2-methylphenyl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 91742275
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate (CID 91727709) is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
The InChIKey is NITFPYAZMCLHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F13O4/c17-8-5(9(18)11(20)12(21)10(8)19)3-32-6(30)1-2-7(31)33-4-14(24,25)16(28,29)15(26,27)13(22)23/h13H,1-4H2.
What are the key properties of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate?
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate has a molecular weight of 512.22 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate is sourced from PubChem (CID 91727709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).