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

C21H32F2O4 — CID 20599517

IUPAC2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(CCC=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C21H32F2O4/c1-2-4-16-11-24-21(25-12-16)18-13-26-20(27-14-18)17-9-7-15(8-10-17)5-3-6-19(22)23/h2,4,6,15-18,20-21H,3,5,7-14H2,1H3/b4-2+
InChIKeyOCGJAYGEBBAILW-DUXPYHPUSA-N
MW386.48 g/mol
LogP4.91
Rot. Bonds6

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

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599517) has the molecular formula C21H32F2O4 and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599517
Molecular FormulaC21H32F2O4
Molecular Weight386.48 g/mol
Exact Mass386.23
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3CCC(CCC=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C21H32F2O4/c1-2-4-16-11-24-21(25-12-16)18-13-26-20(27-14-18)17-9-7-15(8-10-17)5-3-6-19(22)23/h2,4,6,15-18,20-21H,3,5,7-14H2,1H3/b4-2+
InChIKeyOCGJAYGEBBAILW-DUXPYHPUSA-N
XLogP4.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.91
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-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599517) is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is C/C=C/C1COC(C2COC(C3CCC(CCC=C(F)F)CC3)OC2)OC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is OCGJAYGEBBAILW-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H32F2O4/c1-2-4-16-11-24-21(25-12-16)18-13-26-20(27-14-18)17-9-7-15(8-10-17)5-3-6-19(22)23/h2,4,6,15-18,20-21H,3,5,7-14H2,1H3/b4-2+.
What are the key properties of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 386.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).