4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile

C17H23NO2 — CID 11970631

IUPAC4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15,17H,2-6,12-13H2,1H3
InChIKeyOGCKMDSDEJZJIZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.19
Rot. Bonds6

About 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile

4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 11970631) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID11970631
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C17H23NO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15,17H,2-6,12-13H2,1H3
InChIKeyOGCKMDSDEJZJIZ-UHFFFAOYSA-N
XLogP4.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-hexyl-1,3,2-dioxaborinan-2-yl)benzonitrile
CID 14437609
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062

Frequently Asked Questions

What is the IUPAC name of 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile (CID 11970631) is 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile is CCCCCCC1COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is OGCKMDSDEJZJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-3-4-5-6-15-12-19-17(20-13-15)16-9-7-14(11-18)8-10-16/h7-10,15,17H,2-6,12-13H2,1H3.
What are the key properties of 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 11970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).