5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane

C22H28O2 — CID 19781307

IUPAC5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
SMILESC#Cc1ccc(C2CCC(C3OCC(CCC=C)CO3)CC2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-6-18-15-23-22(24-16-18)21-13-11-20(12-14-21)19-9-7-17(4-2)8-10-19/h2-3,7-10,18,20-22H,1,5-6,11-16H2
InChIKeyYGKYLPURRNMQRD-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.90
Rot. Bonds5

About 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane

5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane (PubChem CID 19781307) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
PubChem CID19781307
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
SMILESC#Cc1ccc(C2CCC(C3OCC(CCC=C)CO3)CC2)cc1
InChIInChI=1S/C22H28O2/c1-3-5-6-18-15-23-22(24-16-18)21-13-11-20(12-14-21)19-9-7-17(4-2)8-10-19/h2-3,7-10,18,20-22H,1,5-6,11-16H2
InChIKeyYGKYLPURRNMQRD-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.90
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'}

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Related Compounds

5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
CID 18652901
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321
5-but-3-enyl-2-(4-prop-1-ynylphenyl)-1,3-dioxane
CID 19781293
5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
CID 88978863
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 18656309
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
1-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-4-methylbenzene
CID 163625490
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
5-but-3-enyl-2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-1,3-dioxane
CID 22876124

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane (CID 19781307) is 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane is C#Cc1ccc(C2CCC(C3OCC(CCC=C)CO3)CC2)cc1.
What is the InChIKey of 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is YGKYLPURRNMQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-5-6-18-15-23-22(24-16-18)21-13-11-20(12-14-21)19-9-7-17(4-2)8-10-19/h2-3,7-10,18,20-22H,1,5-6,11-16H2.
What are the key properties of 5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane?
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 324.46 g/mol, XLogP of 4.90, 5 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-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 19781307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).