5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane

C17H20O2 — CID 19781293

IUPAC5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(C#CC)cc2)OC1
InChIInChI=1S/C17H20O2/c1-3-5-7-15-12-18-17(19-13-15)16-10-8-14(6-4-2)9-11-16/h3,8-11,15,17H,1,5,7,12-13H2,2H3
InChIKeyHTSQOTWXPYZTFZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.69
Rot. Bonds4

About 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane

5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane (PubChem CID 19781293) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
PubChem CID19781293
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(C#CC)cc2)OC1
InChIInChI=1S/C17H20O2/c1-3-5-7-15-12-18-17(19-13-15)16-10-8-14(6-4-2)9-11-16/h3,8-11,15,17H,1,5,7,12-13H2,2H3
InChIKeyHTSQOTWXPYZTFZ-UHFFFAOYSA-N
XLogP3.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-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

Related Compounds

5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
CID 22876124
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-methylpyridin-1-ium
CID 101009955
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
4-(5-dec-9-enyl-1,3-dioxan-2-yl)-1-propylpyridin-1-ium
CID 101009957
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
(4-cyano-3-fluorophenyl) 4-(5-but-3-enyl-1,3-dioxan-2-yl)benzoate
CID 19938023

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane (CID 19781293) is 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane is C=CCCC1COC(c2ccc(C#CC)cc2)OC1.
What is the InChIKey of 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane?
The InChIKey is HTSQOTWXPYZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-5-7-15-12-18-17(19-13-15)16-10-8-14(6-4-2)9-11-16/h3,8-11,15,17H,1,5,7,12-13H2,2H3.
What are the key properties of 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane?
5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane has a molecular weight of 256.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane is sourced from PubChem (CID 19781293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).