[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate

C25H32F6O10 — CID 58051913

IUPAC[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(OC2C(=O)OC3C4OC(C)(CC(=O)OC(C(F)(F)F)C(F)(F)F)OC4OC23)CC1
InChIInChI=1S/C25H32F6O10/c1-5-22(2,3)21(34)36-12-8-6-11(7-9-12)35-16-14-15(38-18(16)33)17-19(39-14)41-23(4,40-17)10-13(32)37-20(24(26,27)28)25(29,30)31/h11-12,14-17,19-20H,5-10H2,1-4H3
InChIKeyRGWBUAUFOXAHEG-UHFFFAOYSA-N
MW606.51 g/mol
LogP3.87
Rot. Bonds8

About [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate

[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 58051913) has the molecular formula C25H32F6O10 and a molecular weight of 606.51 g/mol. Its IUPAC name is [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate
PubChem CID58051913
Molecular FormulaC25H32F6O10
Molecular Weight606.51 g/mol
Exact Mass606.19
IUPAC Name[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(OC2C(=O)OC3C4OC(C)(CC(=O)OC(C(F)(F)F)C(F)(F)F)OC4OC23)CC1
InChIInChI=1S/C25H32F6O10/c1-5-22(2,3)21(34)36-12-8-6-11(7-9-12)35-16-14-15(38-18(16)33)17-19(39-14)41-23(4,40-17)10-13(32)37-20(24(26,27)28)25(29,30)31/h11-12,14-17,19-20H,5-10H2,1-4H3
InChIKeyRGWBUAUFOXAHEG-UHFFFAOYSA-N
XLogP3.87
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate (CID 58051913) is [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(OC2C(=O)OC3C4OC(C)(CC(=O)OC(C(F)(F)F)C(F)(F)F)OC4OC23)CC1.
What is the InChIKey of [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is RGWBUAUFOXAHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6O10/c1-5-22(2,3)21(34)36-12-8-6-11(7-9-12)35-16-14-15(38-18(16)33)17-19(39-14)41-23(4,40-17)10-13(32)37-20(24(26,27)28)25(29,30)31/h11-12,14-17,19-20H,5-10H2,1-4H3.
What are the key properties of [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate?
[4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 606.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]-4-methyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl]oxy]cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58051913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).