[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C18H29F3O6 — CID 129191468

IUPAC[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCC(=O)OCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C18H29F3O6/c1-15(2,3)10-17(7,16(4,5)6)14(24)26-9-12(22)25-8-13(23)27-11-18(19,20)21/h8-11H2,1-7H3
InChIKeyPLXGOTPUCGEENM-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.67
Rot. Bonds7

About [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 129191468) has the molecular formula C18H29F3O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID129191468
Molecular FormulaC18H29F3O6
Molecular Weight398.42 g/mol
Exact Mass398.19
IUPAC Name[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)OCC(=O)OCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C18H29F3O6/c1-15(2,3)10-17(7,16(4,5)6)14(24)26-9-12(22)25-8-13(23)27-11-18(19,20)21/h8-11H2,1-7H3
InChIKeyPLXGOTPUCGEENM-UHFFFAOYSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 129191468) is [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)OCC(=O)OCC(F)(F)F)C(C)(C)C.
What is the InChIKey of [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is PLXGOTPUCGEENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O6/c1-15(2,3)10-17(7,16(4,5)6)14(24)26-9-12(22)25-8-13(23)27-11-18(19,20)21/h8-11H2,1-7H3.
What are the key properties of [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 398.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 129191468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).