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

C20H28F8O4 — CID 91694530

IUPAC1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H28F8O4/c1-2-3-4-5-6-7-8-9-13-31-15(29)11-10-12-16(30)32-14-18(23,24)20(27,28)19(25,26)17(21)22/h6-7,17H,2-5,8-14H2,1H3/b7-6+
InChIKeyONFVMEBWFNZTNZ-VOTSOKGWSA-N
MW484.42 g/mol
LogP6.33
Rot. Bonds17

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

1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91694530) has the molecular formula C20H28F8O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91694530
Molecular FormulaC20H28F8O4
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Name1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C20H28F8O4/c1-2-3-4-5-6-7-8-9-13-31-15(29)11-10-12-16(30)32-14-18(23,24)20(27,28)19(25,26)17(21)22/h6-7,17H,2-5,8-14H2,1H3/b7-6+
InChIKeyONFVMEBWFNZTNZ-VOTSOKGWSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 56.33
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] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91694530) is 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is CCCCC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ONFVMEBWFNZTNZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H28F8O4/c1-2-3-4-5-6-7-8-9-13-31-15(29)11-10-12-16(30)32-14-18(23,24)20(27,28)19(25,26)17(21)22/h6-7,17H,2-5,8-14H2,1H3/b7-6+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-[(E)-dec-4-enyl] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 484.42 g/mol, XLogP of 6.33, 17 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] 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91694530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).