[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

C25H34F12O4 — CID 20743903

IUPAC[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H34F12O4/c1-3-15(2)19(38)41-21(24(32,33)34,25(35,36)37)18-11-9-17(10-12-18)20(22(26,27)28,23(29,30)31)40-14-39-13-16-7-5-4-6-8-16/h15-18H,3-14H2,1-2H3
InChIKeyBJYBPUFSQJDGGQ-UHFFFAOYSA-N
MW626.52 g/mol
LogP8.68
Rot. Bonds10

About [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate

[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (PubChem CID 20743903) has the molecular formula C25H34F12O4 and a molecular weight of 626.52 g/mol. Its IUPAC name is [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
PubChem CID20743903
Molecular FormulaC25H34F12O4
Molecular Weight626.52 g/mol
Exact Mass626.23
IUPAC Name[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C1CCC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H34F12O4/c1-3-15(2)19(38)41-21(24(32,33)34,25(35,36)37)18-11-9-17(10-12-18)20(22(26,27)28,23(29,30)31)40-14-39-13-16-7-5-4-6-8-16/h15-18H,3-14H2,1-2H3
InChIKeyBJYBPUFSQJDGGQ-UHFFFAOYSA-N
XLogP8.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 58.68
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-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate with MolForge

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Related Compounds

[5-(4-Cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate
CID 19026604
Trifluoroacetic acid 4-(4-(5-butyl-1,3-dioxane-2-yl)cyclohexyl)-cyclohexyl ester
CID 20615153
[4-(4-Octylcyclohexyl)cyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20615189
[5-(4-Octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20615303
[5-(4-Propylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,3-pentafluoropropanoate
CID 20615308
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-propoxyethoxy)propan-2-yl]cyclohexane
CID 20743889
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)cyclohexane
CID 20743891
1-Butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743893
[2-[4-[2-[[3,5-Bis(trifluoromethyl)cyclohexyl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate
CID 20743901
[2-[4-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20743902
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]methoxymethoxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methylbutanoate
CID 20743921
[1,1,1,3,3,3-Hexafluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21041933

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The IUPAC name of [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate (CID 20743903) is [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C1CCC(C(OCOCC2CCCCC2)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
The InChIKey is BJYBPUFSQJDGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F12O4/c1-3-15(2)19(38)41-21(24(32,33)34,25(35,36)37)18-11-9-17(10-12-18)20(22(26,27)28,23(29,30)31)40-14-39-13-16-7-5-4-6-8-16/h15-18H,3-14H2,1-2H3.
What are the key properties of [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate?
[2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate has a molecular weight of 626.52 g/mol, XLogP of 8.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 20743903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).