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

C20H31FO4 — CID 22910570

IUPAC5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C20H31FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,8,15-17,19-20H,2,5-7,9-14H2,1H3/b4-3+
InChIKeyJFNIRXORPFVDRY-ONEGZZNKSA-N
MW354.46 g/mol
LogP4.36
Rot. Bonds6

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

5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (PubChem CID 22910570) has the molecular formula C20H31FO4 and a molecular weight of 354.46 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
PubChem CID22910570
Molecular FormulaC20H31FO4
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C20H31FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,8,15-17,19-20H,2,5-7,9-14H2,1H3/b4-3+
InChIKeyJFNIRXORPFVDRY-ONEGZZNKSA-N
XLogP4.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane (CID 22910570) is 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is CC/C=C/C1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
The InChIKey is JFNIRXORPFVDRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H31FO4/c1-2-3-4-15-11-22-19(23-12-15)10-5-16-13-24-20(25-14-16)17-6-8-18(21)9-7-17/h3-4,8,15-17,19-20H,2,5-7,9-14H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane has a molecular weight of 354.46 g/mol, XLogP of 4.36, 6 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-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane is sourced from PubChem (CID 22910570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).