4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate

C22H31F3O4 — CID 91739649

IUPAC4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1
InChIInChI=1S/C22H31F3O4/c1-3-4-5-6-7-8-9-10-11-16-28-20(26)18-12-14-19(15-13-18)21(27)29-17(2)22(23,24)25/h12-15,17H,3-11,16H2,1-2H3
InChIKeyUJBDVUOGXCCWGZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.48
Rot. Bonds13

About 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate

4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate (PubChem CID 91739649) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
PubChem CID91739649
Molecular FormulaC22H31F3O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1
InChIInChI=1S/C22H31F3O4/c1-3-4-5-6-7-8-9-10-11-16-28-20(26)18-12-14-19(15-13-18)21(27)29-17(2)22(23,24)25/h12-15,17H,3-11,16H2,1-2H3
InChIKeyUJBDVUOGXCCWGZ-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.48
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate (CID 91739649) is 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1.
What is the InChIKey of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate?
The InChIKey is UJBDVUOGXCCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O4/c1-3-4-5-6-7-8-9-10-11-16-28-20(26)18-12-14-19(15-13-18)21(27)29-17(2)22(23,24)25/h12-15,17H,3-11,16H2,1-2H3.
What are the key properties of 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate?
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate has a molecular weight of 416.48 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91739649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).