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

C19H26F8O4 — CID 91694528

IUPAC1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H26F8O4/c1-2-3-4-5-6-7-8-9-12-30-14(28)10-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h6-7,16H,2-5,8-13H2,1H3/b7-6+
InChIKeyCLJSAYXXWBBWGJ-VOTSOKGWSA-N
MW470.40 g/mol
LogP5.94
Rot. Bonds16

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

1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (PubChem CID 91694528) has the molecular formula C19H26F8O4 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
PubChem CID91694528
Molecular FormulaC19H26F8O4
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C19H26F8O4/c1-2-3-4-5-6-7-8-9-12-30-14(28)10-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h6-7,16H,2-5,8-13H2,1H3/b7-6+
InChIKeyCLJSAYXXWBBWGJ-VOTSOKGWSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate (CID 91694528) is 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
The InChIKey is CLJSAYXXWBBWGJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H26F8O4/c1-2-3-4-5-6-7-8-9-12-30-14(28)10-11-15(29)31-13-17(22,23)19(26,27)18(24,25)16(20)21/h6-7,16H,2-5,8-13H2,1H3/b7-6+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate?
1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate has a molecular weight of 470.40 g/mol, XLogP of 5.94, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate is sourced from PubChem (CID 91694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).