2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane

C18H26F2O2 — CID 20599553

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1COC(C2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C18H26F2O2/c1-2-3-4-5-6-15-12-21-18(22-13-15)16-9-7-14(8-10-16)11-17(19)20/h2,5-6,11,14-16,18H,1,3-4,7-10,12-13H2/b6-5+
InChIKeyROWYDXFGBPZJDF-AATRIKPKSA-N
MW312.40 g/mol
LogP5.08
Rot. Bonds6

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

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (PubChem CID 20599553) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
PubChem CID20599553
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1COC(C2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C18H26F2O2/c1-2-3-4-5-6-15-12-21-18(22-13-15)16-9-7-14(8-10-16)11-17(19)20/h2,5-6,11,14-16,18H,1,3-4,7-10,12-13H2/b6-5+
InChIKeyROWYDXFGBPZJDF-AATRIKPKSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (CID 20599553) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is C=CCC/C=C/C1COC(C2CCC(C=C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The InChIKey is ROWYDXFGBPZJDF-AATRIKPKSA-N. The full InChI is InChI=1S/C18H26F2O2/c1-2-3-4-5-6-15-12-21-18(22-13-15)16-9-7-14(8-10-16)11-17(19)20/h2,5-6,11,14-16,18H,1,3-4,7-10,12-13H2/b6-5+.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane has a molecular weight of 312.40 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is sourced from PubChem (CID 20599553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).