[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite

C28H53FO2 — CID 129171205

IUPAC[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite
SMILESCC(C)(C)C1CC(C2CC(C(C)(C)C)C(OF)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C28H53FO2/c1-25(2,3)19-13-17(14-20(23(19)30)26(4,5)6)18-15-21(27(7,8)9)24(31-29)22(16-18)28(10,11)12/h17-24,30H,13-16H2,1-12H3
InChIKeyPDACUXADFBMIKS-UHFFFAOYSA-N
MW440.73 g/mol
LogP8.09
Rot. Bonds2

About [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite

[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite (PubChem CID 129171205) has the molecular formula C28H53FO2 and a molecular weight of 440.73 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite
PubChem CID129171205
Molecular FormulaC28H53FO2
Molecular Weight440.73 g/mol
Exact Mass440.40
IUPAC Name[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite
SMILESCC(C)(C)C1CC(C2CC(C(C)(C)C)C(OF)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O
InChIInChI=1S/C28H53FO2/c1-25(2,3)19-13-17(14-20(23(19)30)26(4,5)6)18-15-21(27(7,8)9)24(31-29)22(16-18)28(10,11)12/h17-24,30H,13-16H2,1-12H3
InChIKeyPDACUXADFBMIKS-UHFFFAOYSA-N
XLogP8.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite?
The IUPAC name of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite (CID 129171205) is [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite.
What is the SMILES notation for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite?
The canonical SMILES for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite is CC(C)(C)C1CC(C2CC(C(C)(C)C)C(OF)C(C(C)(C)C)C2)CC(C(C)(C)C)C1O.
What is the InChIKey of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite?
The InChIKey is PDACUXADFBMIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53FO2/c1-25(2,3)19-13-17(14-20(23(19)30)26(4,5)6)18-15-21(27(7,8)9)24(31-29)22(16-18)28(10,11)12/h17-24,30H,13-16H2,1-12H3.
What are the key properties of [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite?
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite has a molecular weight of 440.73 g/mol, XLogP of 8.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cyclohexyl] hypofluorite is sourced from PubChem (CID 129171205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).