[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C24H37F3O10 — CID 130305213

IUPAC[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCC(=O)OC(C)(C)C1CCCC(C(C)(C)OC(=O)COC(=O)C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C24H37F3O10/c1-20(2,32)18(30)34-12-16(28)36-21(3,4)14-9-8-10-15(11-14)22(5,6)37-17(29)13-35-19(31)23(7,33)24(25,26)27/h14-15,32-33H,8-13H2,1-7H3
InChIKeyMGLKGKDSRRZKAI-UHFFFAOYSA-N
MW542.54 g/mol
LogP2.61
Rot. Bonds10

About [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 130305213) has the molecular formula C24H37F3O10 and a molecular weight of 542.54 g/mol. Its IUPAC name is [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID130305213
Molecular FormulaC24H37F3O10
Molecular Weight542.54 g/mol
Exact Mass542.23
IUPAC Name[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCC(C)(O)C(=O)OCC(=O)OC(C)(C)C1CCCC(C(C)(C)OC(=O)COC(=O)C(C)(O)C(F)(F)F)C1
InChIInChI=1S/C24H37F3O10/c1-20(2,32)18(30)34-12-16(28)36-21(3,4)14-9-8-10-15(11-14)22(5,6)37-17(29)13-35-19(31)23(7,33)24(25,26)27/h14-15,32-33H,8-13H2,1-7H3
InChIKeyMGLKGKDSRRZKAI-UHFFFAOYSA-N
XLogP2.61
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate with MolForge

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Related Compounds

[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 130305136
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91322686
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 2,3,3-trimethylbutanoate
CID 123365518
[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 4,4,4-trifluoro-3-hydroxy-3-methylbutanoate
CID 130305162
[2-(2-cyclopentylbutan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate;ethane
CID 91000884
2-cyclohexylbutan-2-yl 2-acetyloxyacetate
CID 123313705
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
ethyl 2-cyclohexyl-3,3,3-trifluoro-2-hydroxypropanoate
CID 12060177
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
ethyl 2-amino-2-cyclobutyl-3,3,3-trifluoropropanoate;hydrochloride
CID 122163980

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 130305213) is [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CC(C)(O)C(=O)OCC(=O)OC(C)(C)C1CCCC(C(C)(C)OC(=O)COC(=O)C(C)(O)C(F)(F)F)C1.
What is the InChIKey of [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is MGLKGKDSRRZKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O10/c1-20(2,32)18(30)34-12-16(28)36-21(3,4)14-9-8-10-15(11-14)22(5,6)37-17(29)13-35-19(31)23(7,33)24(25,26)27/h14-15,32-33H,8-13H2,1-7H3.
What are the key properties of [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
[2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 542.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[2-[2-(2-hydroxy-2-methylpropanoyl)oxyacetyl]oxypropan-2-yl]cyclohexyl]propan-2-yloxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 130305213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).