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

C18H31F3O4 — CID 91708878

IUPAC5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C18H31F3O4/c1-2-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15-18(19,20)21/h2-15H2,1H3
InChIKeyFROVQKRBYAGMTL-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.34
Rot. Bonds15

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

5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate (PubChem CID 91708878) has the molecular formula C18H31F3O4 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate
PubChem CID91708878
Molecular FormulaC18H31F3O4
Molecular Weight368.44 g/mol
Exact Mass368.22
IUPAC Name5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C18H31F3O4/c1-2-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15-18(19,20)21/h2-15H2,1H3
InChIKeyFROVQKRBYAGMTL-UHFFFAOYSA-N
XLogP5.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.34
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
Ditridecyl glutarate
CID 3015306
Dioctyl glutarate
CID 118554
Didodecyl glutarate
CID 3015303
Dinonyl pentanedioate
CID 3085798
Glutaric acid, 2,2,3,3-tetrafluoropropyl dodec-9-yn-1-yl ester
CID 91694532
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl dodec-9-yn-1-yl ester
CID 91694534
Glutaric acid, 1,1,1-trifluoroprop-2-yl dodec-9-yn-1-yl ester
CID 91694651
Glutaric acid, 2,2,2-triluoroethyl nonyl ester
CID 91708876
Glutaric acid, decyl 2,2,2-triluoroethyl ester
CID 91708877
Glutaric acid, dodecyl 2,2,2-triluoroethyl ester
CID 91708879
Glutaric acid, 2,2,2-triluoroethyl tridecyl ester
CID 91708880

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate (CID 91708878) is 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate?
The InChIKey is FROVQKRBYAGMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O4/c1-2-3-4-5-6-7-8-9-10-14-24-16(22)12-11-13-17(23)25-15-18(19,20)21/h2-15H2,1H3.
What are the key properties of 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate?
5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate has a molecular weight of 368.44 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,2-trifluoroethyl) 1-O-undecyl pentanedioate is sourced from PubChem (CID 91708878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).