2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane

C36H58F8O4 — CID 23405370

IUPAC2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane
SMILESCCCCOC(C)OC(C1CC2CCC1(C(C)(C)CC(C)(CC)C1CCCC1(C)OC1CCCCO1)C2)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H58F8O4/c1-8-10-19-45-24(3)47-33(35(39,40)41,34(37,38)36(42,43)44)27-21-25-16-18-32(27,22-25)29(4,5)23-30(6,9-2)26-14-13-17-31(26,7)48-28-15-11-12-20-46-28/h24-28H,8-23H2,1-7H3
InChIKeyOMOWEMGEDLIVBX-UHFFFAOYSA-N
MW706.84 g/mol
LogP11.41
Rot. Bonds15

About 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane

2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane (PubChem CID 23405370) has the molecular formula C36H58F8O4 and a molecular weight of 706.84 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane.

Molecular Properties

Compound Name2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane
PubChem CID23405370
Molecular FormulaC36H58F8O4
Molecular Weight706.84 g/mol
Exact Mass706.42
IUPAC Name2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane
SMILESCCCCOC(C)OC(C1CC2CCC1(C(C)(C)CC(C)(CC)C1CCCC1(C)OC1CCCCO1)C2)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H58F8O4/c1-8-10-19-45-24(3)47-33(35(39,40)41,34(37,38)36(42,43)44)27-21-25-16-18-32(27,22-25)29(4,5)23-30(6,9-2)26-14-13-17-31(26,7)48-28-15-11-12-20-46-28/h24-28H,8-23H2,1-7H3
InChIKeyOMOWEMGEDLIVBX-UHFFFAOYSA-N
XLogP11.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 511.41
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane?
The IUPAC name of 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane (CID 23405370) is 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane.
What is the SMILES notation for 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane?
The canonical SMILES for 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane is CCCCOC(C)OC(C1CC2CCC1(C(C)(C)CC(C)(CC)C1CCCC1(C)OC1CCCCO1)C2)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane?
The InChIKey is OMOWEMGEDLIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58F8O4/c1-8-10-19-45-24(3)47-33(35(39,40)41,34(37,38)36(42,43)44)27-21-25-16-18-32(27,22-25)29(4,5)23-30(6,9-2)26-14-13-17-31(26,7)48-28-15-11-12-20-46-28/h24-28H,8-23H2,1-7H3.
What are the key properties of 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane?
2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane has a molecular weight of 706.84 g/mol, XLogP of 11.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-[2-(1-butoxyethoxy)-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]-1-bicyclo[2.2.1]heptanyl]-3,5-dimethylhexan-3-yl]-1-methylcyclopentyl]oxyoxane is sourced from PubChem (CID 23405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).