1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C18H26F8O4 — CID 91742768

IUPAC1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H26F8O4/c1-3-5-7-12(4-2)10-29-13(27)8-6-9-14(28)30-11-16(21,22)18(25,26)17(23,24)15(19)20/h12,15H,3-11H2,1-2H3
InChIKeyUARREPQDQBBDEC-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.63
Rot. Bonds15

About 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742768) has the molecular formula C18H26F8O4 and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742768
Molecular FormulaC18H26F8O4
Molecular Weight458.39 g/mol
Exact Mass458.17
IUPAC Name1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H26F8O4/c1-3-5-7-12(4-2)10-29-13(27)8-6-9-14(28)30-11-16(21,22)18(25,26)17(23,24)15(19)20/h12,15H,3-11H2,1-2H3
InChIKeyUARREPQDQBBDEC-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742768) is 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is UARREPQDQBBDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F8O4/c1-3-5-7-12(4-2)10-29-13(27)8-6-9-14(28)30-11-16(21,22)18(25,26)17(23,24)15(19)20/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 458.39 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).