2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H29BO2 — CID 46703412

IUPAC2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C2=CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C20H29BO2/c1-14-12-13-17(16-10-8-7-9-11-16)18(15(14)2)21-22-19(3,4)20(5,6)23-21/h10,12-13H,7-9,11H2,1-6H3
InChIKeyRSBWKQIRTXLUOO-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.56
Rot. Bonds2

About 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 46703412) has the molecular formula C20H29BO2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID46703412
Molecular FormulaC20H29BO2
Molecular Weight312.26 g/mol
Exact Mass312.23
IUPAC Name2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C2=CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C20H29BO2/c1-14-12-13-17(16-10-8-7-9-11-16)18(15(14)2)21-22-19(3,4)20(5,6)23-21/h10,12-13H,7-9,11H2,1-6H3
InChIKeyRSBWKQIRTXLUOO-UHFFFAOYSA-N
XLogP4.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 46703412) is 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(C2=CCCCC2)c(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RSBWKQIRTXLUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BO2/c1-14-12-13-17(16-10-8-7-9-11-16)18(15(14)2)21-22-19(3,4)20(5,6)23-21/h10,12-13H,7-9,11H2,1-6H3.
What are the key properties of 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 312.26 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 46703412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).