6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile

C18H32BNO2 — CID 176911880

IUPAC6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile
SMILESCC1(C)OB(C(CCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C18H32BNO2/c1-17(2)18(3,4)22-19(21-17)16(13-9-6-10-14-20)15-11-7-5-8-12-15/h15-16H,5-13H2,1-4H3
InChIKeyGDUXPUGSJYJGDP-UHFFFAOYSA-N
MW305.27 g/mol
LogP5.11
Rot. Bonds6

About 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile

6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile (PubChem CID 176911880) has the molecular formula C18H32BNO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile.

Molecular Properties

Compound Name6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile
PubChem CID176911880
Molecular FormulaC18H32BNO2
Molecular Weight305.27 g/mol
Exact Mass305.25
IUPAC Name6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile
SMILESCC1(C)OB(C(CCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C18H32BNO2/c1-17(2)18(3,4)22-19(21-17)16(13-9-6-10-14-20)15-11-7-5-8-12-15/h15-16H,5-13H2,1-4H3
InChIKeyGDUXPUGSJYJGDP-UHFFFAOYSA-N
XLogP5.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile?
The IUPAC name of 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile (CID 176911880) is 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile.
What is the SMILES notation for 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile?
The canonical SMILES for 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile is CC1(C)OB(C(CCCCC#N)C2CCCCC2)OC1(C)C.
What is the InChIKey of 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile?
The InChIKey is GDUXPUGSJYJGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32BNO2/c1-17(2)18(3,4)22-19(21-17)16(13-9-6-10-14-20)15-11-7-5-8-12-15/h15-16H,5-13H2,1-4H3.
What are the key properties of 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile?
6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile has a molecular weight of 305.27 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanenitrile is sourced from PubChem (CID 176911880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).