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

C16H21NO2 — CID 54574060

IUPAC4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1COC(c2ccc(C#N)cc2)OC1C
InChIInChI=1S/C16H21NO2/c1-3-4-5-15-11-18-16(19-12(15)2)14-8-6-13(10-17)7-9-14/h6-9,12,15-16H,3-5,11H2,1-2H3
InChIKeyZZICPOQRZCEBCP-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.80
Rot. Bonds4

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

4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 54574060) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID54574060
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1COC(c2ccc(C#N)cc2)OC1C
InChIInChI=1S/C16H21NO2/c1-3-4-5-15-11-18-16(19-12(15)2)14-8-6-13(10-17)7-9-14/h6-9,12,15-16H,3-5,11H2,1-2H3
InChIKeyZZICPOQRZCEBCP-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6,7-Trioxabicyclo(2.2.2)octane-3-carbonitrile, 4-(1,1-dimethylethyl)-1-(4-ethynylphenyl)-
CID 183889
Orthobenzoic acid, p-cyano-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175736
4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CID 543680
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175737
1,3-Dioxane, 2,4-dimethyl-6-phenyl-
CID 170412
Terephthalaldehyde Bis(diethyl Acetal)
CID 44719720
4-Methyl-gamma-(1-methylethoxy)benzenebutanenitrile
CID 97975
1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-2-phenyl-
CID 91198

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile (CID 54574060) is 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile is CCCCC1COC(c2ccc(C#N)cc2)OC1C.
What is the InChIKey of 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is ZZICPOQRZCEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-5-15-11-18-16(19-12(15)2)14-8-6-13(10-17)7-9-14/h6-9,12,15-16H,3-5,11H2,1-2H3.
What are the key properties of 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 54574060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).