5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane

C18H27FO4 — CID 22876746

IUPAC5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCC/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C18H27FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h3-4,7,13-15,17-18H,2,5-6,8-12H2,1H3/b4-3+
InChIKeyBHOXXADWRYSXGD-ONEGZZNKSA-N
MW326.41 g/mol
LogP3.58
Rot. Bonds4

About 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane

5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane (PubChem CID 22876746) has the molecular formula C18H27FO4 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
PubChem CID22876746
Molecular FormulaC18H27FO4
Molecular Weight326.41 g/mol
Exact Mass326.19
IUPAC Name5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCC/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C18H27FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h3-4,7,13-15,17-18H,2,5-6,8-12H2,1H3/b4-3+
InChIKeyBHOXXADWRYSXGD-ONEGZZNKSA-N
XLogP3.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.58
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 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane (CID 22876746) is 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane is CC/C=C/C1COC(C2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The InChIKey is BHOXXADWRYSXGD-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H27FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h3-4,7,13-15,17-18H,2,5-6,8-12H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane has a molecular weight of 326.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane is sourced from PubChem (CID 22876746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).