[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

C23H35F3O4 — CID 58003161

IUPAC[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-3-20(2,23(24,25)26)19(27)30-22-12-16-9-17(13-22)11-21(10-16,14-22)29-15-28-18-7-5-4-6-8-18/h16-18H,3-15H2,1-2H3
InChIKeyZUNQHGSLGQBFRF-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.92
Rot. Bonds7

About [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58003161) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58003161
Molecular FormulaC23H35F3O4
Molecular Weight432.52 g/mol
Exact Mass432.25
IUPAC Name[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-3-20(2,23(24,25)26)19(27)30-22-12-16-9-17(13-22)11-21(10-16,14-22)29-15-28-18-7-5-4-6-8-18/h16-18H,3-15H2,1-2H3
InChIKeyZUNQHGSLGQBFRF-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methylbutanoate
CID 21063593
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063594
[3-(1-Ethoxyethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57579420
[3-(Ethoxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58003146
[3-(2,2,2-Trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58079106
[3-Acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58352382
[3-Acetyloxy-5-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58352390
[2-[3-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
CID 58823650
[3-(2-Adamantyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 59197503
[3-[(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)methoxy]-1-adamantyl] 2,2-dimethylpropanoate
CID 59602135
[3-(2,2,2-Trifluoroethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67473159
[3-(3,3,3-Trifluoropropanoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 68022816

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58003161) is [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(OCOC4CCCCC4)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZUNQHGSLGQBFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O4/c1-3-20(2,23(24,25)26)19(27)30-22-12-16-9-17(13-22)11-21(10-16,14-22)29-15-28-18-7-5-4-6-8-18/h16-18H,3-15H2,1-2H3.
What are the key properties of [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 432.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexyloxymethoxy)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58003161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).