1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane

C31H29F19O4 — CID 176591352

IUPAC1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane
SMILESFC1=C(OCC2CCC(COC3=C(OCC4CCC(COC5=C(F)C(F)(F)C(F)(F)C5(F)F)CC4)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H29F19O4/c32-18-17(19(33)25(37,38)24(18,35)36)51-9-13-1-3-15(4-2-13)11-53-22-23(29(45,46)31(49,50)28(22,43)44)54-12-16-7-5-14(6-8-16)10-52-21-20(34)26(39,40)30(47,48)27(21,41)42/h13-16,18H,1-12H2
InChIKeyJJYWBLPFNZARPU-UHFFFAOYSA-N
MW826.53 g/mol
LogP10.70
Rot. Bonds12

About 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane

1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane (PubChem CID 176591352) has the molecular formula C31H29F19O4 and a molecular weight of 826.53 g/mol. Its IUPAC name is 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane
PubChem CID176591352
Molecular FormulaC31H29F19O4
Molecular Weight826.53 g/mol
Exact Mass826.18
IUPAC Name1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane
SMILESFC1=C(OCC2CCC(COC3=C(OCC4CCC(COC5=C(F)C(F)(F)C(F)(F)C5(F)F)CC4)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H29F19O4/c32-18-17(19(33)25(37,38)24(18,35)36)51-9-13-1-3-15(4-2-13)11-53-22-23(29(45,46)31(49,50)28(22,43)44)54-12-16-7-5-14(6-8-16)10-52-21-20(34)26(39,40)30(47,48)27(21,41)42/h13-16,18H,1-12H2
InChIKeyJJYWBLPFNZARPU-UHFFFAOYSA-N
XLogP10.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.53
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane with MolForge

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Related Compounds

1,4-Bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane
CID 176591318
1-[(2,3,3,4,4,5,5-Heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane
CID 176591331
[4-[[3,3,4,4,5,5-Hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol
CID 176591336

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane?
The IUPAC name of 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane (CID 176591352) is 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane?
The canonical SMILES for 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane is FC1=C(OCC2CCC(COC3=C(OCC4CCC(COC5=C(F)C(F)(F)C(F)(F)C5(F)F)CC4)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane?
The InChIKey is JJYWBLPFNZARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F19O4/c32-18-17(19(33)25(37,38)24(18,35)36)51-9-13-1-3-15(4-2-13)11-53-22-23(29(45,46)31(49,50)28(22,43)44)54-12-16-7-5-14(6-8-16)10-52-21-20(34)26(39,40)30(47,48)27(21,41)42/h13-16,18H,1-12H2.
What are the key properties of 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane?
1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane has a molecular weight of 826.53 g/mol, XLogP of 10.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5-hexafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 176591352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).