1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane

C24H28F12O4 — CID 176591318

IUPAC1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane
SMILESCCCOC1=C(OCC2CCC(COC3=C(OCCC)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H28F12O4/c1-3-9-37-15-17(21(29,30)23(33,34)19(15,25)26)39-11-13-5-7-14(8-6-13)12-40-18-16(38-10-4-2)20(27,28)24(35,36)22(18,31)32/h13-14H,3-12H2,1-2H3
InChIKeyKJKSWCKZEVOKCN-UHFFFAOYSA-N
MW608.46 g/mol
LogP7.94
Rot. Bonds12

About 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane

1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane (PubChem CID 176591318) has the molecular formula C24H28F12O4 and a molecular weight of 608.46 g/mol. Its IUPAC name is 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane.

Molecular Properties

Compound Name1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane
PubChem CID176591318
Molecular FormulaC24H28F12O4
Molecular Weight608.46 g/mol
Exact Mass608.18
IUPAC Name1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane
SMILESCCCOC1=C(OCC2CCC(COC3=C(OCCC)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C24H28F12O4/c1-3-9-37-15-17(21(29,30)23(33,34)19(15,25)26)39-11-13-5-7-14(8-6-13)12-40-18-16(38-10-4-2)20(27,28)24(35,36)22(18,31)32/h13-14H,3-12H2,1-2H3
InChIKeyKJKSWCKZEVOKCN-UHFFFAOYSA-N
XLogP7.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[(3,3,4,4,5,5-Hexafluoro-2-methylcyclopenten-1-yl)oxymethyl]-4-(methoxymethyl)cyclohexane
CID 176591354

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane?
The IUPAC name of 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane (CID 176591318) is 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane.
What is the SMILES notation for 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane?
The canonical SMILES for 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane is CCCOC1=C(OCC2CCC(COC3=C(OCCC)C(F)(F)C(F)(F)C3(F)F)CC2)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane?
The InChIKey is KJKSWCKZEVOKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F12O4/c1-3-9-37-15-17(21(29,30)23(33,34)19(15,25)26)39-11-13-5-7-14(8-6-13)12-40-18-16(38-10-4-2)20(27,28)24(35,36)22(18,31)32/h13-14H,3-12H2,1-2H3.
What are the key properties of 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane?
1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane has a molecular weight of 608.46 g/mol, XLogP of 7.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3,3,4,4,5,5-hexafluoro-2-propoxycyclopenten-1-yl)oxymethyl]cyclohexane is sourced from PubChem (CID 176591318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).