2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C23H41F3O4 — CID 123936375

IUPAC2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H41F3O4/c1-16(30-18-11-9-17(10-12-18)23(24,25)26)28-13-14-29-19(27)22(8,21(5,6)7)15-20(2,3)4/h16-18H,9-15H2,1-8H3
InChIKeyXNJBGMUXVKLPFF-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.52
Rot. Bonds8

About 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate

2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 123936375) has the molecular formula C23H41F3O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID123936375
Molecular FormulaC23H41F3O4
Molecular Weight438.57 g/mol
Exact Mass438.30
IUPAC Name2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H41F3O4/c1-16(30-18-11-9-17(10-12-18)23(24,25)26)28-13-14-29-19(27)22(8,21(5,6)7)15-20(2,3)4/h16-18H,9-15H2,1-8H3
InChIKeyXNJBGMUXVKLPFF-UHFFFAOYSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.52
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'}

Analyze 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

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Related Compounds

3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
ethyl 2-hydroxy-2-[4-(trifluoromethyl)cyclohexyl]propanoate
CID 79308318
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 153363495
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 123936375) is 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(OCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is XNJBGMUXVKLPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41F3O4/c1-16(30-18-11-9-17(10-12-18)23(24,25)26)28-13-14-29-19(27)22(8,21(5,6)7)15-20(2,3)4/h16-18H,9-15H2,1-8H3.
What are the key properties of 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 438.57 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(trifluoromethyl)cyclohexyl]oxyethoxy]ethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123936375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).