2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C29H46F2O2 — CID 20599615

IUPAC2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H46F2O2/c1-2-3-4-5-22-19-32-29(33-20-22)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-21(7-9-23)18-28(30)31/h2-3,18,21-27,29H,4-17,19-20H2,1H3/b3-2+
InChIKeyJKQCPJPSVGDMIZ-NSCUHMNNSA-N
MW464.68 g/mol
LogP8.53
Rot. Bonds7

About 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 20599615) has the molecular formula C29H46F2O2 and a molecular weight of 464.68 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID20599615
Molecular FormulaC29H46F2O2
Molecular Weight464.68 g/mol
Exact Mass464.35
IUPAC Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H46F2O2/c1-2-3-4-5-22-19-32-29(33-20-22)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-21(7-9-23)18-28(30)31/h2-3,18,21-27,29H,4-17,19-20H2,1H3/b3-2+
InChIKeyJKQCPJPSVGDMIZ-NSCUHMNNSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 20599615) is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is JKQCPJPSVGDMIZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H46F2O2/c1-2-3-4-5-22-19-32-29(33-20-22)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-21(7-9-23)18-28(30)31/h2-3,18,21-27,29H,4-17,19-20H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 464.68 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 20599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).