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

C31H28F20O4 — CID 176591331

IUPAC1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H28F20O4/c32-17-19(25(38,39)29(46,47)23(17,34)35)52-9-13-1-5-15(6-2-13)11-54-21-22(28(44,45)31(50,51)27(21,42)43)55-12-16-7-3-14(4-8-16)10-53-20-18(33)24(36,37)30(48,49)26(20,40)41/h13-16H,1-12H2
InChIKeyAKCKNKYTFXZMPO-UHFFFAOYSA-N
MW844.52 g/mol
LogP11.00
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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane (PubChem CID 176591331) has the molecular formula C31H28F20O4 and a molecular weight of 844.52 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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane
PubChem CID176591331
Molecular FormulaC31H28F20O4
Molecular Weight844.52 g/mol
Exact Mass844.17
IUPAC Name1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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)(F)C(F)(F)C1(F)F
InChIInChI=1S/C31H28F20O4/c32-17-19(25(38,39)29(46,47)23(17,34)35)52-9-13-1-5-15(6-2-13)11-54-21-22(28(44,45)31(50,51)27(21,42)43)55-12-16-7-3-14(4-8-16)10-53-20-18(33)24(36,37)30(48,49)26(20,40)41/h13-16H,1-12H2
InChIKeyAKCKNKYTFXZMPO-UHFFFAOYSA-N
XLogP11.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.52
LogP ≤ 511.00
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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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
[4-[[3,3,4,4,5,5-Hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol
CID 176591336
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

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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane (CID 176591331) is 1-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]-4-[[3,3,4,4,5,5-hexafluoro-2-[[4-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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)(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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane?
The InChIKey is AKCKNKYTFXZMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F20O4/c32-17-19(25(38,39)29(46,47)23(17,34)35)52-9-13-1-5-15(6-2-13)11-54-21-22(28(44,45)31(50,51)27(21,42)43)55-12-16-7-3-14(4-8-16)10-53-20-18(33)24(36,37)30(48,49)26(20,40)41/h13-16H,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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane has a molecular weight of 844.52 g/mol, XLogP of 11.00, 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-[(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxymethyl]cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexane is sourced from PubChem (CID 176591331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).