1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C20H28F8O4 — CID 91742815

IUPAC1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCCCCCCCCOC(=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/h2,17H,1,3-14H2
InChIKeyOTEIHXHBWXXZIZ-UHFFFAOYSA-N
MW484.42 g/mol
LogP6.33
Rot. Bonds18

About 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91742815) has the molecular formula C20H28F8O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91742815
Molecular FormulaC20H28F8O4
Molecular Weight484.42 g/mol
Exact Mass484.19
IUPAC Name1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=CCCCCCCCCOC(=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/h2,17H,1,3-14H2
InChIKeyOTEIHXHBWXXZIZ-UHFFFAOYSA-N
XLogP6.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
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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Related Compounds

9-Decen-1-ol, pentafluoropropionate
CID 91692410
9-Decen-1-ol, heptafluorobutyrate
CID 91692506
Succinic acid, 2,2,3,3-tetrafluoropropyl dec-9-en-1-yl ester
CID 91734872
Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-9-en-1-yl ester
CID 91742194
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl but-3-en-1-yl ester
CID 91742858
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
Glutaric acid, didec-9-enyl ester
CID 53680596
1-Heptafluorobutyryloxy-10-undecene
CID 543368
Pentafluoropropionic acid, 10-undecenyl ester
CID 543371
Glutaric acid, 2,2,3,3-tetrafluoropropyl dec-4-enyl ester
CID 91694529
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dec-4-enyl ester
CID 91694530

Frequently Asked Questions

What is the IUPAC name of 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91742815) is 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=CCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is OTEIHXHBWXXZIZ-UHFFFAOYSA-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/h2,17H,1,3-14H2.
What are the key properties of 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-dec-9-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, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dec-9-enyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91742815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).