[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

C28H34F18O5 — CID 20743921

IUPAC[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
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H34F18O5/c1-3-14(2)19(47)51-22(27(41,42)43,28(44,45)46)18-6-4-5-17(11-18)21(25(35,36)37,26(38,39)40)50-13-49-12-15-7-9-16(10-8-15)20(48,23(29,30)31)24(32,33)34/h14-18,48H,3-13H2,1-2H3
InChIKeyZGVJVIIXQBTMRO-UHFFFAOYSA-N
MW792.54 g/mol
LogP9.76
Rot. Bonds11

About [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

[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 (PubChem CID 20743921) has the molecular formula C28H34F18O5 and a molecular weight of 792.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20743921
Molecular FormulaC28H34F18O5
Molecular Weight792.54 g/mol
Exact Mass792.21
IUPAC Name[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
SMILESCCC(C)C(=O)OC(C1CCCC(C(OCOCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H34F18O5/c1-3-14(2)19(47)51-22(27(41,42)43,28(44,45)46)18-6-4-5-17(11-18)21(25(35,36)37,26(38,39)40)50-13-49-12-15-7-9-16(10-8-15)20(48,23(29,30)31)24(32,33)34/h14-18,48H,3-13H2,1-2H3
InChIKeyZGVJVIIXQBTMRO-UHFFFAOYSA-N
XLogP9.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.54
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [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 with MolForge

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Related Compounds

[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
[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
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21063595
[1,1,1,3,3,3-Hexafluoro-2-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl]propan-2-yl] butanoate
CID 21063596
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 23597954
[5,5-Difluoro-4-hydroxy-4-(trifluoromethyl)-1,3-dioxaspiro[5.5]undecan-9-yl]methyl 2-methylbutanoate
CID 57676705
[5,5-Difluoro-4-hydroxy-4-(trifluoromethyl)-1,3-dioxaspiro[5.5]undecan-9-yl]methyl 2,2-dimethylbutanoate
CID 57676734
[6-Cyclohexyl-4-ethyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 57846026
[6-Cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57846027
[6-Cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-4-methyl-2,6-bis(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 57846056
[4,6-Dicyclohexyl-3,3-difluoro-2-hydroxy-2,6-bis(trifluoromethyl)oxan-4-yl] 2-methylbutanoate
CID 57846062
[6-Cyclohexyl-3,3,5,5-tetrafluoro-4-hydroxy-2,4,6-tris(trifluoromethyl)oxan-2-yl] 2-methylbutanoate
CID 57846145

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)C(=O)OC(C1CCCC(C(OCOCC2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)(C(F)(F)F)C(F)(F)F)C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is ZGVJVIIXQBTMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F18O5/c1-3-14(2)19(47)51-22(27(41,42)43,28(44,45)46)18-6-4-5-17(11-18)21(25(35,36)37,26(38,39)40)50-13-49-12-15-7-9-16(10-8-15)20(48,23(29,30)31)24(32,33)34/h14-18,48H,3-13H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 792.54 g/mol, XLogP of 9.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20743921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).