8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile

C20H36BNO2 — CID 176911868

IUPAC8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile
SMILESCC1(C)OB(C(CCCCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C20H36BNO2/c1-19(2)20(3,4)24-21(23-19)18(17-13-9-8-10-14-17)15-11-6-5-7-12-16-22/h17-18H,5-15H2,1-4H3
InChIKeyVQMUPQXPMQGFOT-UHFFFAOYSA-N
MW333.33 g/mol
LogP5.89
Rot. Bonds8

About 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile

8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile (PubChem CID 176911868) has the molecular formula C20H36BNO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile.

Molecular Properties

Compound Name8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile
PubChem CID176911868
Molecular FormulaC20H36BNO2
Molecular Weight333.33 g/mol
Exact Mass333.28
IUPAC Name8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile
SMILESCC1(C)OB(C(CCCCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C20H36BNO2/c1-19(2)20(3,4)24-21(23-19)18(17-13-9-8-10-14-17)15-11-6-5-7-12-16-22/h17-18H,5-15H2,1-4H3
InChIKeyVQMUPQXPMQGFOT-UHFFFAOYSA-N
XLogP5.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile?
The IUPAC name of 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile (CID 176911868) is 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile.
What is the SMILES notation for 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile?
The canonical SMILES for 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile is CC1(C)OB(C(CCCCCCC#N)C2CCCCC2)OC1(C)C.
What is the InChIKey of 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile?
The InChIKey is VQMUPQXPMQGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36BNO2/c1-19(2)20(3,4)24-21(23-19)18(17-13-9-8-10-14-17)15-11-6-5-7-12-16-22/h17-18H,5-15H2,1-4H3.
What are the key properties of 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile?
8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile has a molecular weight of 333.33 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanenitrile is sourced from PubChem (CID 176911868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).