5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane

C52H84F4O4 — CID 91088342

IUPAC5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
SMILESCC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1.CC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/2C26H42F2O2/c2*1-18-29-16-25(17-30-18)24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-2-19(3-6-20)4-15-26(27)28/h2*15,18-25H,2-14,16-17H2,1H3
InChIKeyXHJMTEGPBUXPIH-UHFFFAOYSA-N
MW849.23 g/mol
LogP15.17
Rot. Bonds10

About 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane

5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane (PubChem CID 91088342) has the molecular formula C52H84F4O4 and a molecular weight of 849.23 g/mol. Its IUPAC name is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
PubChem CID91088342
Molecular FormulaC52H84F4O4
Molecular Weight849.23 g/mol
Exact Mass848.63
IUPAC Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
SMILESCC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1.CC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/2C26H42F2O2/c2*1-18-29-16-25(17-30-18)24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-2-19(3-6-20)4-15-26(27)28/h2*15,18-25H,2-14,16-17H2,1H3
InChIKeyXHJMTEGPBUXPIH-UHFFFAOYSA-N
XLogP15.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.23
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane with MolForge

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Related Compounds

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
2-(2,2-difluoroethenyl)-5-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]oxane
CID 20599924
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
CID 162548072
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
3-methylbut-2-enylcyclopropane
CID 12663410
1-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2,3,4,5,6-pentamethylbenzene
CID 59950170

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane (CID 91088342) is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane is CC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1.CC1OCC(C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane?
The InChIKey is XHJMTEGPBUXPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H42F2O2/c2*1-18-29-16-25(17-30-18)24-13-11-23(12-14-24)22-9-7-21(8-10-22)20-5-2-19(3-6-20)4-15-26(27)28/h2*15,18-25H,2-14,16-17H2,1H3.
What are the key properties of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane?
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane has a molecular weight of 849.23 g/mol, XLogP of 15.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane is sourced from PubChem (CID 91088342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).