2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile

C22H39B2NO4 — CID 132991619

IUPAC2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile
SMILESCC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)C(C#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C22H39B2NO4/c1-19(2)20(3,4)27-23(26-19)14-18(17(15-25)16-12-10-9-11-13-16)24-28-21(5,6)22(7,8)29-24/h16-18H,9-14H2,1-8H3
InChIKeyGTTZYLOIRCXFPI-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.26
Rot. Bonds5

About 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile

2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile (PubChem CID 132991619) has the molecular formula C22H39B2NO4 and a molecular weight of 403.18 g/mol. Its IUPAC name is 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile.

Molecular Properties

Compound Name2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile
PubChem CID132991619
Molecular FormulaC22H39B2NO4
Molecular Weight403.18 g/mol
Exact Mass403.31
IUPAC Name2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile
SMILESCC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)C(C#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C22H39B2NO4/c1-19(2)20(3,4)27-23(26-19)14-18(17(15-25)16-12-10-9-11-13-16)24-28-21(5,6)22(7,8)29-24/h16-18H,9-14H2,1-8H3
InChIKeyGTTZYLOIRCXFPI-UHFFFAOYSA-N
XLogP5.26
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile?
The IUPAC name of 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile (CID 132991619) is 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile.
What is the SMILES notation for 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile?
The canonical SMILES for 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile is CC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)C(C#N)C2CCCCC2)OC1(C)C.
What is the InChIKey of 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile?
The InChIKey is GTTZYLOIRCXFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39B2NO4/c1-19(2)20(3,4)27-23(26-19)14-18(17(15-25)16-12-10-9-11-13-16)24-28-21(5,6)22(7,8)29-24/h16-18H,9-14H2,1-8H3.
What are the key properties of 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile?
2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile has a molecular weight of 403.18 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile is sourced from PubChem (CID 132991619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).