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

C25H40F2O4 — CID 20599449

IUPAC2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1
InChIInChI=1S/C25H40F2O4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-13-30-25(31-14-21)22-15-28-24(29-16-22)12-23(26)27/h12,17-22,24-25H,2-11,13-16H2,1H3
InChIKeyBYQFUKQACCTORQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP6.16
Rot. Bonds6

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

2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599449) has the molecular formula C25H40F2O4 and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599449
Molecular FormulaC25H40F2O4
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESCCCC1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1
InChIInChI=1S/C25H40F2O4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-13-30-25(31-14-21)22-15-28-24(29-16-22)12-23(26)27/h12,17-22,24-25H,2-11,13-16H2,1H3
InChIKeyBYQFUKQACCTORQ-UHFFFAOYSA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599449) is 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is CCCC1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is BYQFUKQACCTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F2O4/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-13-30-25(31-14-21)22-15-28-24(29-16-22)12-23(26)27/h12,17-22,24-25H,2-11,13-16H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 442.59 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).