10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile

C22H40BNO2 — CID 176911819

IUPAC10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile
SMILESCC1(C)OB(C(CCCCCCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C22H40BNO2/c1-21(2)22(3,4)26-23(25-21)20(19-15-11-10-12-16-19)17-13-8-6-5-7-9-14-18-24/h19-20H,5-17H2,1-4H3
InChIKeyQGTCIPFAAXSNEG-UHFFFAOYSA-N
MW361.38 g/mol
LogP6.67
Rot. Bonds10

About 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile

10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile (PubChem CID 176911819) has the molecular formula C22H40BNO2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile.

Molecular Properties

Compound Name10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile
PubChem CID176911819
Molecular FormulaC22H40BNO2
Molecular Weight361.38 g/mol
Exact Mass361.32
IUPAC Name10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile
SMILESCC1(C)OB(C(CCCCCCCCC#N)C2CCCCC2)OC1(C)C
InChIInChI=1S/C22H40BNO2/c1-21(2)22(3,4)26-23(25-21)20(19-15-11-10-12-16-19)17-13-8-6-5-7-9-14-18-24/h19-20H,5-17H2,1-4H3
InChIKeyQGTCIPFAAXSNEG-UHFFFAOYSA-N
XLogP6.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 56.67
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 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile?
The IUPAC name of 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile (CID 176911819) is 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile.
What is the SMILES notation for 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile?
The canonical SMILES for 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile is CC1(C)OB(C(CCCCCCCCC#N)C2CCCCC2)OC1(C)C.
What is the InChIKey of 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile?
The InChIKey is QGTCIPFAAXSNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BNO2/c1-21(2)22(3,4)26-23(25-21)20(19-15-11-10-12-16-19)17-13-8-6-5-7-9-14-18-24/h19-20H,5-17H2,1-4H3.
What are the key properties of 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile?
10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile has a molecular weight of 361.38 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)decanenitrile is sourced from PubChem (CID 176911819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).