(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile

C21H30BNO2 — CID 11348356

IUPAC(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile
SMILESCCC/C(C#N)=C(\CCC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H30BNO2/c1-7-9-17(15-23)19(10-8-2)16-11-13-18(14-12-16)22-24-20(3,4)21(5,6)25-22/h11-14H,7-10H2,1-6H3/b19-17-
InChIKeyNGCKDBDVGKIJLB-ZPHPHTNESA-N
MW339.29 g/mol
LogP4.86
Rot. Bonds6

About (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile

(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile (PubChem CID 11348356) has the molecular formula C21H30BNO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile
PubChem CID11348356
Molecular FormulaC21H30BNO2
Molecular Weight339.29 g/mol
Exact Mass339.24
IUPAC Name(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile
SMILESCCC/C(C#N)=C(\CCC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H30BNO2/c1-7-9-17(15-23)19(10-8-2)16-11-13-18(14-12-16)22-24-20(3,4)21(5,6)25-22/h11-14H,7-10H2,1-6H3/b19-17-
InChIKeyNGCKDBDVGKIJLB-ZPHPHTNESA-N
XLogP4.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile?
The IUPAC name of (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile (CID 11348356) is (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile.
What is the SMILES notation for (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile?
The canonical SMILES for (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile is CCC/C(C#N)=C(\CCC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile?
The InChIKey is NGCKDBDVGKIJLB-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H30BNO2/c1-7-9-17(15-23)19(10-8-2)16-11-13-18(14-12-16)22-24-20(3,4)21(5,6)25-22/h11-14H,7-10H2,1-6H3/b19-17-.
What are the key properties of (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile?
(Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile has a molecular weight of 339.29 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-propyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hex-2-enenitrile is sourced from PubChem (CID 11348356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).