1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate

C18H26F8O4 — CID 91692082

IUPAC1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H26F8O4/c1-4-7-8-9-10-29-13(27)15(5-2,6-3)14(28)30-11-16(21,22)18(25,26)17(23,24)12(19)20/h12H,4-11H2,1-3H3
InChIKeyQJZLXYBPDZMJBW-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.63
Rot. Bonds14

About 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate

1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate (PubChem CID 91692082) has the molecular formula C18H26F8O4 and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
PubChem CID91692082
Molecular FormulaC18H26F8O4
Molecular Weight458.39 g/mol
Exact Mass458.17
IUPAC Name1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H26F8O4/c1-4-7-8-9-10-29-13(27)15(5-2,6-3)14(28)30-11-16(21,22)18(25,26)17(23,24)12(19)20/h12H,4-11H2,1-3H3
InChIKeyQJZLXYBPDZMJBW-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate (CID 91692082) is 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate?
The InChIKey is QJZLXYBPDZMJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F8O4/c1-4-7-8-9-10-29-13(27)15(5-2,6-3)14(28)30-11-16(21,22)18(25,26)17(23,24)12(19)20/h12H,4-11H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate?
1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate has a molecular weight of 458.39 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91692082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).