1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

C21H37F3O4 — CID 91708881

IUPAC1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C21H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-19(25)15-14-16-20(26)28-18-21(22,23)24/h2-18H2,1H3
InChIKeyVIWDTOQQACIIJD-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.51
Rot. Bonds18

About 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate

1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (PubChem CID 91708881) has the molecular formula C21H37F3O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.

Molecular Properties

Compound Name1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
PubChem CID91708881
Molecular FormulaC21H37F3O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Name1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C21H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-19(25)15-14-16-20(26)28-18-21(22,23)24/h2-18H2,1H3
InChIKeyVIWDTOQQACIIJD-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pentanedioic acid, 1,5-didecyl ester
CID 77191
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
Tetracosyl heptafluorobutyrate
CID 91692905
Hexadecyl heptafluorobutanoate
CID 525380
Hexadecanoic acid, 2,2,2-trifluoroethyl ester
CID 536360
Ditridecyl glutarate
CID 3015306
Heptadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 545577
Nonadecyl heptafluorobutyrate
CID 13932482
Heneicosyl heptafluorobutyrate
CID 13932483
Hexacosyl heptafluorobutyrate
CID 91692954
Docosyl heptafluorobutyrate
CID 91693307
Eicosyl heptafluorobutyrate
CID 91693308

Frequently Asked Questions

What is the IUPAC name of 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The IUPAC name of 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate (CID 91708881) is 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate.
What is the SMILES notation for 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The canonical SMILES for 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
The InChIKey is VIWDTOQQACIIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27-19(25)15-14-16-20(26)28-18-21(22,23)24/h2-18H2,1H3.
What are the key properties of 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate?
1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate has a molecular weight of 410.52 g/mol, XLogP of 6.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tetradecyl 5-O-(2,2,2-trifluoroethyl) pentanedioate is sourced from PubChem (CID 91708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).