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

C27H42F2O2 — CID 20599618

IUPAC2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C27H42F2O2/c1-2-3-20-17-30-27(31-18-20)25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-6-4-19(5-7-21)16-26(28)29/h2-3,16,19-25,27H,4-15,17-18H2,1H3/b3-2+
InChIKeyFKBQHYZMLNNCDG-NSCUHMNNSA-N
MW436.63 g/mol
LogP7.75
Rot. Bonds5

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

2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599618) has the molecular formula C27H42F2O2 and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599618
Molecular FormulaC27H42F2O2
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C27H42F2O2/c1-2-3-20-17-30-27(31-18-20)25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-6-4-19(5-7-21)16-26(28)29/h2-3,16,19-25,27H,4-15,17-18H2,1H3/b3-2+
InChIKeyFKBQHYZMLNNCDG-NSCUHMNNSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 57.75
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)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599618) is 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(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)-prop-1-enyl]-1,3-dioxane?
The InChIKey is FKBQHYZMLNNCDG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H42F2O2/c1-2-3-20-17-30-27(31-18-20)25-14-12-24(13-15-25)23-10-8-22(9-11-23)21-6-4-19(5-7-21)16-26(28)29/h2-3,16,19-25,27H,4-15,17-18H2,1H3/b3-2+.
What are the key properties of 2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 436.63 g/mol, XLogP of 7.75, 5 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)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).