[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol

C21H30F6O4 — CID 176591336

IUPAC[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol
SMILESOCC1CCC(COC2=C(OCC3CCC(CO)CC3)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C21H30F6O4/c22-19(23)17(30-11-15-5-1-13(9-28)2-6-15)18(20(24,25)21(19,26)27)31-12-16-7-3-14(10-29)4-8-16/h13-16,28-29H,1-12H2
InChIKeyQGYMYKIUAZNGBO-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.75
Rot. Bonds8

About [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol

[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol (PubChem CID 176591336) has the molecular formula C21H30F6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol
PubChem CID176591336
Molecular FormulaC21H30F6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Name[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol
SMILESOCC1CCC(COC2=C(OCC3CCC(CO)CC3)C(F)(F)C(F)(F)C2(F)F)CC1
InChIInChI=1S/C21H30F6O4/c22-19(23)17(30-11-15-5-1-13(9-28)2-6-15)18(20(24,25)21(19,26)27)31-12-16-7-3-14(10-29)4-8-16/h13-16,28-29H,1-12H2
InChIKeyQGYMYKIUAZNGBO-UHFFFAOYSA-N
XLogP4.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
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 [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol?
The IUPAC name of [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol (CID 176591336) is [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol?
The canonical SMILES for [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol is OCC1CCC(COC2=C(OCC3CCC(CO)CC3)C(F)(F)C(F)(F)C2(F)F)CC1.
What is the InChIKey of [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol?
The InChIKey is QGYMYKIUAZNGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O4/c22-19(23)17(30-11-15-5-1-13(9-28)2-6-15)18(20(24,25)21(19,26)27)31-12-16-7-3-14(10-29)4-8-16/h13-16,28-29H,1-12H2.
What are the key properties of [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol?
[4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol has a molecular weight of 460.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,3,4,4,5,5-hexafluoro-2-[[4-(hydroxymethyl)cyclohexyl]methoxy]cyclopenten-1-yl]oxymethyl]cyclohexyl]methanol is sourced from PubChem (CID 176591336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).