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

C21H35FO4 — CID 22910571

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCCCCCC1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C21H35FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h9,16-18,20-21H,2-8,10-15H2,1H3
InChIKeyRPCURJXQYWEXKD-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.98
Rot. Bonds8

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

2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (PubChem CID 22910571) has the molecular formula C21H35FO4 and a molecular weight of 370.51 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
PubChem CID22910571
Molecular FormulaC21H35FO4
Molecular Weight370.51 g/mol
Exact Mass370.25
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCCCCCC1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C21H35FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h9,16-18,20-21H,2-8,10-15H2,1H3
InChIKeyRPCURJXQYWEXKD-UHFFFAOYSA-N
XLogP4.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-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 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (CID 22910571) is 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is CCCCCC1COC(CCC2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The InChIKey is RPCURJXQYWEXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h9,16-18,20-21H,2-8,10-15H2,1H3.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane has a molecular weight of 370.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohex-3-en-1-yl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 22910571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).