5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C21H26F8O4 — CID 91741690

IUPAC5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)CCC
InChIInChI=1S/C21H26F8O4/c1-5-7-14(4)15(11-10-13(2)3)33-17(31)9-6-8-16(30)32-12-19(24,25)21(28,29)20(26,27)18(22)23/h14-15,18H,2,5-9,12H2,1,3-4H3
InChIKeyZIVDKJOSFYMTSI-UHFFFAOYSA-N
MW494.42 g/mol
LogP5.80
Rot. Bonds13

About 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91741690) has the molecular formula C21H26F8O4 and a molecular weight of 494.42 g/mol. Its IUPAC name is 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91741690
Molecular FormulaC21H26F8O4
Molecular Weight494.42 g/mol
Exact Mass494.17
IUPAC Name5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=C(C)C#CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)CCC
InChIInChI=1S/C21H26F8O4/c1-5-7-14(4)15(11-10-13(2)3)33-17(31)9-6-8-16(30)32-12-19(24,25)21(28,29)20(26,27)18(22)23/h14-15,18H,2,5-9,12H2,1,3-4H3
InChIKeyZIVDKJOSFYMTSI-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 91706190
6-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-pentyl hexanedioate
CID 91713544
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
1-O-(8-chlorooctyl) 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) pentanedioate
CID 91706429
2,6-dimethylnon-1-en-3-yn-5-yl butanoate
CID 530929
4-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732381
1-O-(2-methylpentyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742871
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pentan-2-yl butanedioate
CID 91742261
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-pentyl pentanedioate
CID 91742791
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91741690) is 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=C(C)C#CC(OC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C)CCC.
What is the InChIKey of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is ZIVDKJOSFYMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F8O4/c1-5-7-14(4)15(11-10-13(2)3)33-17(31)9-6-8-16(30)32-12-19(24,25)21(28,29)20(26,27)18(22)23/h14-15,18H,2,5-9,12H2,1,3-4H3.
What are the key properties of 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 494.42 g/mol, XLogP of 5.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).