3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile

C14H26BNO2 — CID 162414110

IUPAC3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile
SMILESCCCCC(CC#N)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H26BNO2/c1-6-7-8-12(9-10-16)11-15-17-13(2,3)14(4,5)18-15/h12H,6-9,11H2,1-5H3
InChIKeyXTFLEOGLCFTVGY-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.80
Rot. Bonds6

About 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile

3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile (PubChem CID 162414110) has the molecular formula C14H26BNO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile.

Molecular Properties

Compound Name3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile
PubChem CID162414110
Molecular FormulaC14H26BNO2
Molecular Weight251.18 g/mol
Exact Mass251.21
IUPAC Name3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile
SMILESCCCCC(CC#N)CB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H26BNO2/c1-6-7-8-12(9-10-16)11-15-17-13(2,3)14(4,5)18-15/h12H,6-9,11H2,1-5H3
InChIKeyXTFLEOGLCFTVGY-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile?
The IUPAC name of 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile (CID 162414110) is 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile.
What is the SMILES notation for 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile?
The canonical SMILES for 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile is CCCCC(CC#N)CB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile?
The InChIKey is XTFLEOGLCFTVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BNO2/c1-6-7-8-12(9-10-16)11-15-17-13(2,3)14(4,5)18-15/h12H,6-9,11H2,1-5H3.
What are the key properties of 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile?
3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile has a molecular weight of 251.18 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]heptanenitrile is sourced from PubChem (CID 162414110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).