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

C15H20F8O4 — CID 91742805

IUPAC1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate
SMILESCCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3
InChIKeyQIMJFUOGJPFURK-UHFFFAOYSA-N
MW416.31 g/mol
LogP4.60
Rot. Bonds12

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

1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate (PubChem CID 91742805) has the molecular formula C15H20F8O4 and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate
PubChem CID91742805
Molecular FormulaC15H20F8O4
Molecular Weight416.31 g/mol
Exact Mass416.12
IUPAC Name1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate
SMILESCCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H20F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3
InChIKeyQIMJFUOGJPFURK-UHFFFAOYSA-N
XLogP4.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 54.60
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-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate (CID 91742805) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate is CCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate?
The InChIKey is QIMJFUOGJPFURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O4/c1-3-5-9(2)27-11(25)7-4-6-10(24)26-8-13(18,19)15(22,23)14(20,21)12(16)17/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate?
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate has a molecular weight of 416.31 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-pentan-2-yl pentanedioate is sourced from PubChem (CID 91742805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).