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

C17H30BNO2 — CID 176911875

IUPAC5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile
SMILESCC1(C)OB(C(CCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C17H30BNO2/c1-16(2)17(3,4)21-18(20-16)15(12-8-9-13-19)14-10-6-5-7-11-14/h14-15H,5-12H2,1-4H3
InChIKeyBBTCQSDRAMXNEE-UHFFFAOYSA-N
MW291.24 g/mol
LogP4.72
Rot. Bonds5

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

5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile (PubChem CID 176911875) has the molecular formula C17H30BNO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile
PubChem CID176911875
Molecular FormulaC17H30BNO2
Molecular Weight291.24 g/mol
Exact Mass291.24
IUPAC Name5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile
SMILESCC1(C)OB(C(CCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C17H30BNO2/c1-16(2)17(3,4)21-18(20-16)15(12-8-9-13-19)14-10-6-5-7-11-14/h14-15H,5-12H2,1-4H3
InChIKeyBBTCQSDRAMXNEE-UHFFFAOYSA-N
XLogP4.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 54.72
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 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile?
The IUPAC name of 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile (CID 176911875) is 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile.
What is the SMILES notation for 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile?
The canonical SMILES for 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile is CC1(C)OB(C(CCCC#N)C2CCCCC2)OC1(C)C.
What is the InChIKey of 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile?
The InChIKey is BBTCQSDRAMXNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO2/c1-16(2)17(3,4)21-18(20-16)15(12-8-9-13-19)14-10-6-5-7-11-14/h14-15H,5-12H2,1-4H3.
What are the key properties of 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile?
5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile has a molecular weight of 291.24 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanenitrile is sourced from PubChem (CID 176911875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).