4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol

C32H51F9O5 — CID 59378529

IUPAC4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol
SMILESCCC1CCC(O)C(OC2CC(CC)CCC2OC2CC(CC)CCC2OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C32H51F9O5/c1-4-20-7-10-23(42)26(17-20)46-28-19-22(6-3)9-12-25(28)45-27-18-21(5-2)8-11-24(27)44-16-15-43-14-13-29(33,34)30(35,36)31(37,38)32(39,40)41/h20-28,42H,4-19H2,1-3H3
InChIKeyXVKXSPSYGIDZFC-UHFFFAOYSA-N
MW686.74 g/mol
LogP8.75
Rot. Bonds16

About 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol

4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol (PubChem CID 59378529) has the molecular formula C32H51F9O5 and a molecular weight of 686.74 g/mol. Its IUPAC name is 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol
PubChem CID59378529
Molecular FormulaC32H51F9O5
Molecular Weight686.74 g/mol
Exact Mass686.36
IUPAC Name4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol
SMILESCCC1CCC(O)C(OC2CC(CC)CCC2OC2CC(CC)CCC2OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C32H51F9O5/c1-4-20-7-10-23(42)26(17-20)46-28-19-22(6-3)9-12-25(28)45-27-18-21(5-2)8-11-24(27)44-16-15-43-14-13-29(33,34)30(35,36)31(37,38)32(39,40)41/h20-28,42H,4-19H2,1-3H3
InChIKeyXVKXSPSYGIDZFC-UHFFFAOYSA-N
XLogP8.75
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol with MolForge

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Related Compounds

(1S,2R,4S)-3,3-difluoro-1,4-dimethylcyclohexane-1,2-diol;bis((1R,2S,4R)-3,3-difluoro-1,4-dimethylcyclohexane-1,2-diol)
CID 168329109
1-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
CID 59716091
Ethane;1-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-hydroxybutoxy)cyclohexyl]propan-2-yl]cyclohexyl]oxybutan-2-ol
CID 91404877
(2S)-2-[4-[2-[3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]oxycyclohexyl]cyclohexyl]ethyl]cyclohexyl]oxypropan-1-ol
CID 140418891
5-[4-[Difluoro-(4-hydroxycyclohexyl)methoxy]cyclohexyl]-2-(trifluoromethoxy)cyclohexan-1-ol
CID 141842793
4-Propyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-ol
CID 61772345
4-Ethyl-2-(2,2,2-trifluoroethoxy)cyclohexan-1-ol
CID 61772536
4-Propyl-2-(1,1,1-trifluoropropan-2-yloxy)cyclohexan-1-ol
CID 66277431
4-Ethyl-2-(1,1,1-trifluoropropan-2-yloxy)cyclohexan-1-ol
CID 66277645
2-(2,2-Difluoroethoxy)-4-ethylcyclohexan-1-ol
CID 82005479
2-(2,2-Difluoroethoxy)-4-propylcyclohexan-1-ol
CID 82007417
4-Propyl-2-(4,4,4-trifluorobutoxy)cyclohexan-1-ol
CID 82787662

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol?
The IUPAC name of 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol (CID 59378529) is 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol?
The canonical SMILES for 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol is CCC1CCC(O)C(OC2CC(CC)CCC2OC2CC(CC)CCC2OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol?
The InChIKey is XVKXSPSYGIDZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51F9O5/c1-4-20-7-10-23(42)26(17-20)46-28-19-22(6-3)9-12-25(28)45-27-18-21(5-2)8-11-24(27)44-16-15-43-14-13-29(33,34)30(35,36)31(37,38)32(39,40)41/h20-28,42H,4-19H2,1-3H3.
What are the key properties of 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol?
4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol has a molecular weight of 686.74 g/mol, XLogP of 8.75, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[5-ethyl-2-[5-ethyl-2-[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)ethoxy]cyclohexyl]oxycyclohexyl]oxycyclohexan-1-ol is sourced from PubChem (CID 59378529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).