5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate

C27H45F3O4 — CID 22085377

IUPAC5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OCC(F)(F)C#CF
InChIInChI=1S/C27H45F3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-33-24(31)23(3)21-26(4,6-2)25(32)34-22-27(29,30)18-19-28/h23H,5-17,20-22H2,1-4H3
InChIKeyKIQYNQACMZBFFL-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.78
Rot. Bonds20

About 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate

5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 22085377) has the molecular formula C27H45F3O4 and a molecular weight of 490.65 g/mol. Its IUPAC name is 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate
PubChem CID22085377
Molecular FormulaC27H45F3O4
Molecular Weight490.65 g/mol
Exact Mass490.33
IUPAC Name5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCCCCCCCCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OCC(F)(F)C#CF
InChIInChI=1S/C27H45F3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-33-24(31)23(3)21-26(4,6-2)25(32)34-22-27(29,30)18-19-28/h23H,5-17,20-22H2,1-4H3
InChIKeyKIQYNQACMZBFFL-UHFFFAOYSA-N
XLogP7.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate (CID 22085377) is 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate is CCCCCCCCCCCCCCOC(=O)C(C)CC(C)(CC)C(=O)OCC(F)(F)C#CF.
What is the InChIKey of 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is KIQYNQACMZBFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F3O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-33-24(31)23(3)21-26(4,6-2)25(32)34-22-27(29,30)18-19-28/h23H,5-17,20-22H2,1-4H3.
What are the key properties of 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate?
5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 490.65 g/mol, XLogP of 7.78, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tetradecyl 1-O-(2,2,4-trifluorobut-3-ynyl) 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 22085377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).