2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

C36H61F3O4 — CID 23405343

IUPAC2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2
InChIInChI=1S/C36H61F3O4/c1-9-20-40-26(3)42-32(8,36(37,38)39)34-18-16-33(25-34,17-19-34)29(4,5)24-30(6,10-2)35-15-14-27(23-35)22-31(35,7)43-28-13-11-12-21-41-28/h26-28H,9-25H2,1-8H3
InChIKeyVGYQOKQBBYYGTL-UHFFFAOYSA-N
MW614.87 g/mol
LogP10.37
Rot. Bonds13

About 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane

2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (PubChem CID 23405343) has the molecular formula C36H61F3O4 and a molecular weight of 614.87 g/mol. Its IUPAC name is 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.

Molecular Properties

Compound Name2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
PubChem CID23405343
Molecular FormulaC36H61F3O4
Molecular Weight614.87 g/mol
Exact Mass614.45
IUPAC Name2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane
SMILESCCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2
InChIInChI=1S/C36H61F3O4/c1-9-20-40-26(3)42-32(8,36(37,38)39)34-18-16-33(25-34,17-19-34)29(4,5)24-30(6,10-2)35-15-14-27(23-35)22-31(35,7)43-28-13-11-12-21-41-28/h26-28H,9-25H2,1-8H3
InChIKeyVGYQOKQBBYYGTL-UHFFFAOYSA-N
XLogP10.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The IUPAC name of 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane (CID 23405343) is 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane.
What is the SMILES notation for 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The canonical SMILES for 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is CCCOC(C)OC(C)(C(F)(F)F)C12CCC(C(C)(C)CC(C)(CC)C34CCC(CC3(C)OC3CCCCO3)C4)(CC1)C2.
What is the InChIKey of 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
The InChIKey is VGYQOKQBBYYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61F3O4/c1-9-20-40-26(3)42-32(8,36(37,38)39)34-18-16-33(25-34,17-19-34)29(4,5)24-30(6,10-2)35-15-14-27(23-35)22-31(35,7)43-28-13-11-12-21-41-28/h26-28H,9-25H2,1-8H3.
What are the key properties of 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane?
2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane has a molecular weight of 614.87 g/mol, XLogP of 10.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3,5-dimethyl-5-[4-[1,1,1-trifluoro-2-(1-propoxyethoxy)propan-2-yl]-1-bicyclo[2.2.1]heptanyl]hexan-3-yl]-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane is sourced from PubChem (CID 23405343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).