2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile

C22H41B2NO4 — CID 132991614

IUPAC2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile
SMILESCCCCCCC(C#N)C(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H41B2NO4/c1-10-11-12-13-14-17(16-25)18(24-28-21(6,7)22(8,9)29-24)15-23-26-19(2,3)20(4,5)27-23/h17-18H,10-15H2,1-9H3
InChIKeyGUXLXZIITWZHHQ-UHFFFAOYSA-N
MW405.20 g/mol
LogP5.65
Rot. Bonds9

About 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile

2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile (PubChem CID 132991614) has the molecular formula C22H41B2NO4 and a molecular weight of 405.20 g/mol. Its IUPAC name is 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile.

Molecular Properties

Compound Name2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile
PubChem CID132991614
Molecular FormulaC22H41B2NO4
Molecular Weight405.20 g/mol
Exact Mass405.32
IUPAC Name2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile
SMILESCCCCCCC(C#N)C(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H41B2NO4/c1-10-11-12-13-14-17(16-25)18(24-28-21(6,7)22(8,9)29-24)15-23-26-19(2,3)20(4,5)27-23/h17-18H,10-15H2,1-9H3
InChIKeyGUXLXZIITWZHHQ-UHFFFAOYSA-N
XLogP5.65
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.20
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile?
The IUPAC name of 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile (CID 132991614) is 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile.
What is the SMILES notation for 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile?
The canonical SMILES for 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile is CCCCCCC(C#N)C(CB1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile?
The InChIKey is GUXLXZIITWZHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41B2NO4/c1-10-11-12-13-14-17(16-25)18(24-28-21(6,7)22(8,9)29-24)15-23-26-19(2,3)20(4,5)27-23/h17-18H,10-15H2,1-9H3.
What are the key properties of 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile?
2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile has a molecular weight of 405.20 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]octanenitrile is sourced from PubChem (CID 132991614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).