1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C17H22F8O4 — CID 91697678

IUPAC1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C17H22F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)7-6-12(26)28-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2
InChIKeyQJTKQNWQAAGEDL-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.99
Rot. Bonds11

About 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91697678) has the molecular formula C17H22F8O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91697678
Molecular FormulaC17H22F8O4
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Name1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC1CCCCC1
InChIInChI=1S/C17H22F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)7-6-12(26)28-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2
InChIKeyQJTKQNWQAAGEDL-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.99
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-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91697678) is 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCCC1CCCCC1.
What is the InChIKey of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is QJTKQNWQAAGEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F8O4/c18-14(19)16(22,23)17(24,25)15(20,21)10-29-13(27)7-6-12(26)28-9-8-11-4-2-1-3-5-11/h11,14H,1-10H2.
What are the key properties of 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 442.34 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyclohexylethyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91697678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).