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

C16H21NO2 — CID 18611713

IUPAC4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1(C)COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H21NO2/c1-3-4-9-16(2)11-18-15(19-12-16)14-7-5-13(10-17)6-8-14/h5-8,15H,3-4,9,11-12H2,1-2H3
InChIKeyFWLOMMGZLORNOA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.80
Rot. Bonds4

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

4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 18611713) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID18611713
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCC1(C)COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H21NO2/c1-3-4-9-16(2)11-18-15(19-12-16)14-7-5-13(10-17)6-8-14/h5-8,15H,3-4,9,11-12H2,1-2H3
InChIKeyFWLOMMGZLORNOA-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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Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile (CID 18611713) is 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile is CCCCC1(C)COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is FWLOMMGZLORNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-9-16(2)11-18-15(19-12-16)14-7-5-13(10-17)6-8-14/h5-8,15H,3-4,9,11-12H2,1-2H3.
What are the key properties of 4-(5-butyl-5-methyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-butyl-5-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-5-methyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 18611713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).