1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate

C13H23F3O4 — CID 170118772

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate
SMILESCC(C)CC(C)C(=O)OC(C)OCCOCC(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-9(2)7-10(3)12(17)20-11(4)19-6-5-18-8-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyWEJVFXBCJZLKQH-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.15
Rot. Bonds9

About 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate

1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate (PubChem CID 170118772) has the molecular formula C13H23F3O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate
PubChem CID170118772
Molecular FormulaC13H23F3O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate
SMILESCC(C)CC(C)C(=O)OC(C)OCCOCC(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-9(2)7-10(3)12(17)20-11(4)19-6-5-18-8-13(14,15)16/h9-11H,5-8H2,1-4H3
InChIKeyWEJVFXBCJZLKQH-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate (CID 170118772) is 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate is CC(C)CC(C)C(=O)OC(C)OCCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate?
The InChIKey is WEJVFXBCJZLKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O4/c1-9(2)7-10(3)12(17)20-11(4)19-6-5-18-8-13(14,15)16/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate?
1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate has a molecular weight of 300.32 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl 2,4-dimethylpentanoate is sourced from PubChem (CID 170118772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).