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

C15H19NO2 — CID 18611717

IUPAC4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCC1(C)COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C15H19NO2/c1-3-8-15(2)10-17-14(18-11-15)13-6-4-12(9-16)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3
InChIKeyOUEJBBJKLDGJHX-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.41
Rot. Bonds3

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

4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 18611717) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID18611717
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCC1(C)COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C15H19NO2/c1-3-8-15(2)10-17-14(18-11-15)13-6-4-12(9-16)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3
InChIKeyOUEJBBJKLDGJHX-UHFFFAOYSA-N
XLogP3.41
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
CID 18611713
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
4-(5-prop-1-enyl-1,3-dioxan-2-yl)benzonitrile
CID 54265218
4-(5-ethyl-5-methyl-1,4-oxazepan-2-yl)benzonitrile
CID 114154375
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile
CID 19989628
4-(2-ethyl-3-hydroxy-2-methylcyclobutyl)benzonitrile
CID 81416676
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70419836

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile (CID 18611717) is 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile is CCCC1(C)COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is OUEJBBJKLDGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-8-15(2)10-17-14(18-11-15)13-6-4-12(9-16)5-7-13/h4-7,14H,3,8,10-11H2,1-2H3.
What are the key properties of 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 245.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 18611717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).