5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane

C28H44O2 — CID 19767186

IUPAC5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
SMILESC=CCC(c1ccc(C2OCC(CCCCC)CO2)cc1)C1CCC(CCC)CC1
InChIInChI=1S/C28H44O2/c1-4-7-8-11-23-20-29-28(30-21-23)26-18-16-25(17-19-26)27(10-6-3)24-14-12-22(9-5-2)13-15-24/h6,16-19,22-24,27-28H,3-5,7-15,20-21H2,1-2H3
InChIKeyUNHRJNAKINYIQO-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.19
Rot. Bonds11

About 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane

5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane (PubChem CID 19767186) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
PubChem CID19767186
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
SMILESC=CCC(c1ccc(C2OCC(CCCCC)CO2)cc1)C1CCC(CCC)CC1
InChIInChI=1S/C28H44O2/c1-4-7-8-11-23-20-29-28(30-21-23)26-18-16-25(17-19-26)27(10-6-3)24-14-12-22(9-5-2)13-15-24/h6,16-19,22-24,27-28H,3-5,7-15,20-21H2,1-2H3
InChIKeyUNHRJNAKINYIQO-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
CID 19767116
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane (CID 19767186) is 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane is C=CCC(c1ccc(C2OCC(CCCCC)CO2)cc1)C1CCC(CCC)CC1.
What is the InChIKey of 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
The InChIKey is UNHRJNAKINYIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-4-7-8-11-23-20-29-28(30-21-23)26-18-16-25(17-19-26)27(10-6-3)24-14-12-22(9-5-2)13-15-24/h6,16-19,22-24,27-28H,3-5,7-15,20-21H2,1-2H3.
What are the key properties of 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane?
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane has a molecular weight of 412.66 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 19767186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).