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

C19H28F2O2 — CID 20599917

IUPAC5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane
SMILESC/C=C/CC/C=C/C1OCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C19H28F2O2/c1-2-3-4-5-6-7-19-22-13-17(14-23-19)16-10-8-15(9-11-16)12-18(20)21/h2-3,6-7,12,15-17,19H,4-5,8-11,13-14H2,1H3/b3-2+,7-6+
InChIKeyBDNWJOBFGCRZBT-BLWKUPHCSA-N
MW326.43 g/mol
LogP5.47
Rot. Bonds6

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

5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane (PubChem CID 20599917) has the molecular formula C19H28F2O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane
PubChem CID20599917
Molecular FormulaC19H28F2O2
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane
SMILESC/C=C/CC/C=C/C1OCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C19H28F2O2/c1-2-3-4-5-6-7-19-22-13-17(14-23-19)16-10-8-15(9-11-16)12-18(20)21/h2-3,6-7,12,15-17,19H,4-5,8-11,13-14H2,1H3/b3-2+,7-6+
InChIKeyBDNWJOBFGCRZBT-BLWKUPHCSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 55.47
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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Related Compounds

2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599448
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
CID 20599462
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599468
2-(2,2-Difluoroethenyl)-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 20599477
2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599479
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599486
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599487
2-[2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]ethyl]-5-methyl-1,3-dioxane
CID 20599490
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599507
2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane
CID 20599511
2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane
CID 20599514
2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
CID 20599520

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane?
The IUPAC name of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane (CID 20599917) is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane?
The canonical SMILES for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane is C/C=C/CC/C=C/C1OCC(C2CCC(C=C(F)F)CC2)CO1.
What is the InChIKey of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane?
The InChIKey is BDNWJOBFGCRZBT-BLWKUPHCSA-N. The full InChI is InChI=1S/C19H28F2O2/c1-2-3-4-5-6-7-19-22-13-17(14-23-19)16-10-8-15(9-11-16)12-18(20)21/h2-3,6-7,12,15-17,19H,4-5,8-11,13-14H2,1H3/b3-2+,7-6+.
What are the key properties of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane?
5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane has a molecular weight of 326.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane is sourced from PubChem (CID 20599917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).