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

C16H21NO2 — CID 543324

IUPAC4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKeySSXIKUCDZOQOKB-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.80
Rot. Bonds5

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

4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile (PubChem CID 543324) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
PubChem CID543324
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile
SMILESCCCCCC1COC(c2ccc(C#N)cc2)OC1
InChIInChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3
InChIKeySSXIKUCDZOQOKB-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile?
The IUPAC name of 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile (CID 543324) is 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile.
What is the SMILES notation for 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile?
The canonical SMILES for 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile is CCCCCC1COC(c2ccc(C#N)cc2)OC1.
What is the InChIKey of 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile?
The InChIKey is SSXIKUCDZOQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-4-5-14-11-18-16(19-12-14)15-8-6-13(10-17)7-9-15/h6-9,14,16H,2-5,11-12H2,1H3.
What are the key properties of 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile?
4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pentyl-1,3-dioxan-2-yl)benzonitrile is sourced from PubChem (CID 543324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).