2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane

C21H34F2O5 — CID 20599481

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCOC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C21H34F2O5/c1-2-3-4-9-24-18-13-27-21(28-14-18)17-11-25-20(26-12-17)16-7-5-15(6-8-16)10-19(22)23/h10,15-18,20-21H,2-9,11-14H2,1H3
InChIKeyKAOCJDOIFYZFHU-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.51
Rot. Bonds8

About 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599481) has the molecular formula C21H34F2O5 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599481
Molecular FormulaC21H34F2O5
Molecular Weight404.49 g/mol
Exact Mass404.24
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCOC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C21H34F2O5/c1-2-3-4-9-24-18-13-27-21(28-14-18)17-11-25-20(26-12-17)16-7-5-15(6-8-16)10-19(22)23/h10,15-18,20-21H,2-9,11-14H2,1H3
InChIKeyKAOCJDOIFYZFHU-UHFFFAOYSA-N
XLogP4.51
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599481) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCOC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is KAOCJDOIFYZFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O5/c1-2-3-4-9-24-18-13-27-21(28-14-18)17-11-25-20(26-12-17)16-7-5-15(6-8-16)10-19(22)23/h10,15-18,20-21H,2-9,11-14H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 404.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).