1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

C13H14F8O4 — CID 91692789

IUPAC1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H14F8O4/c1-2-3-6-24-8(22)4-5-9(23)25-7-11(16,17)13(20,21)12(18,19)10(14)15/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyNXUYBENKVTZHKJ-NSCUHMNNSA-N
MW386.24 g/mol
LogP3.60
Rot. Bonds10

About 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate

1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91692789) has the molecular formula C13H14F8O4 and a molecular weight of 386.24 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91692789
Molecular FormulaC13H14F8O4
Molecular Weight386.24 g/mol
Exact Mass386.08
IUPAC Name1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H14F8O4/c1-2-3-6-24-8(22)4-5-9(23)25-7-11(16,17)13(20,21)12(18,19)10(14)15/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyNXUYBENKVTZHKJ-NSCUHMNNSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91692789) is 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is C/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is NXUYBENKVTZHKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14F8O4/c1-2-3-6-24-8(22)4-5-9(23)25-7-11(16,17)13(20,21)12(18,19)10(14)15/h2-3,10H,4-7H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 386.24 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91692789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).