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

C14H16F8O4 — CID 91742268

IUPAC4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c15-11(16)13(19,20)14(21,22)12(17,18)7-25-9(23)5-6-10(24)26-8-3-1-2-4-8/h8,11H,1-7H2
InChIKeyBUFKNKGQZGDEDT-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.97
Rot. Bonds9

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

4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91742268) has the molecular formula C14H16F8O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91742268
Molecular FormulaC14H16F8O4
Molecular Weight400.26 g/mol
Exact Mass400.09
IUPAC Name4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESO=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H16F8O4/c15-11(16)13(19,20)14(21,22)12(17,18)7-25-9(23)5-6-10(24)26-8-3-1-2-4-8/h8,11H,1-7H2
InChIKeyBUFKNKGQZGDEDT-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.97
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 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91742268) is 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is O=C(CCC(=O)OC1CCCC1)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is BUFKNKGQZGDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O4/c15-11(16)13(19,20)14(21,22)12(17,18)7-25-9(23)5-6-10(24)26-8-3-1-2-4-8/h8,11H,1-7H2.
What are the key properties of 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 400.26 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclopentyl 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91742268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).