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

C25H38F2O4 — CID 20599495

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C25H38F2O4/c1-2-3-18-13-28-25(29-14-18)22-15-30-24(31-16-22)21-10-8-20(9-11-21)19-6-4-17(5-7-19)12-23(26)27/h2-3,12,17-22,24-25H,4-11,13-16H2,1H3/b3-2+
InChIKeySPRPGOQGDRZQOA-NSCUHMNNSA-N
MW440.57 g/mol
LogP5.93
Rot. Bonds5

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

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599495) has the molecular formula C25H38F2O4 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599495
Molecular FormulaC25H38F2O4
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C25H38F2O4/c1-2-3-18-13-28-25(29-14-18)22-15-30-24(31-16-22)21-10-8-20(9-11-21)19-6-4-17(5-7-19)12-23(26)27/h2-3,12,17-22,24-25H,4-11,13-16H2,1H3/b3-2+
InChIKeySPRPGOQGDRZQOA-NSCUHMNNSA-N
XLogP5.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599495) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is C/C=C/C1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is SPRPGOQGDRZQOA-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H38F2O4/c1-2-3-18-13-28-25(29-14-18)22-15-30-24(31-16-22)21-10-8-20(9-11-21)19-6-4-17(5-7-19)12-23(26)27/h2-3,12,17-22,24-25H,4-11,13-16H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 440.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).